#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 2.36 -0.26 0.00 -2.45 -1.26 -5.12 119.30 112.57 2kr5 s MET 2 Ca 0.00 -0.79 -0.23 0.00 -1.25 0.00 0.00 55.69 53.42 2kr5 s MET 2 Cb 0.00 -2.29 0.07 0.00 1.25 0.00 0.00 34.83 33.85 2kr5 s MET 2 CO 0.00 0.60 0.68 0.00 1.05 0.00 0.00 175.02 177.35 2kr5 s ALA 3 N -0.77 -1.70 -0.18 4.11 0.00 -1.26 -5.07 121.76 116.89 2kr5 s ALA 3 Ca 0.12 1.98 -0.01 0.00 0.00 0.00 0.00 51.96 54.05 2kr5 s ALA 3 Cb -0.10 -1.15 0.01 0.00 0.00 0.00 0.00 23.12 21.87 2kr5 s ALA 3 CO 0.02 -0.33 0.03 1.17 0.00 0.00 0.00 175.76 176.65 2kr5 n LYS 4 N 2.92 -2.39 0.00 0.00 4.81 -1.26 -5.08 118.16 117.16 2kr5 n LYS 4 Ca -0.15 2.06 0.00 0.00 -0.87 0.00 0.00 58.31 59.35 2kr5 n LYS 4 Cb 0.56 -3.79 0.00 0.00 0.02 0.00 0.00 35.03 31.82 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 0.57 3.96 0.35 3.14 0.00 -1.26 -5.07 105.19 106.88 2kr5 n GLY 5 Ca -0.05 -0.83 0.00 0.00 0.00 0.00 0.00 46.02 45.14 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 -1.37 0.00 0.00 1.61 0.31 -1.26 -5.15 118.33 112.47 2kr5 n VAL 6 Ca 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 64.34 64.37 2kr5 n VAL 6 Cb 0.00 -0.82 0.00 0.00 -0.91 0.00 0.00 33.84 32.11 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 3.44 0.56 3.63 2.92 0.00 -1.16 -5.10 105.19 109.48 2kr5 n GLY 7 Ca 0.00 -0.80 -0.24 0.00 0.00 0.00 0.00 46.02 44.98 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 3.05 0.80 1.61 -7.23 -1.25 -5.04 120.40 112.35 2kr5 s VAL 8 Ca 0.00 -1.95 -0.09 0.00 -1.81 0.00 0.00 61.98 58.13 2kr5 s VAL 8 Cb 0.00 -2.79 0.12 0.00 0.56 0.00 0.00 36.38 34.27 2kr5 s VAL 8 CO 0.00 -0.30 1.13 -0.94 -0.31 0.00 0.00 175.10 174.68 2kr5 s SER 9 N -3.69 4.13 0.49 4.85 1.04 -1.26 -4.84 113.70 114.42 2kr5 s SER 9 Ca 0.33 0.28 0.30 0.00 0.48 0.00 0.00 55.95 57.33 2kr5 s SER 9 Cb -0.04 -0.66 1.03 0.00 0.10 0.00 0.00 66.02 66.45 2kr5 s SER 9 CO 0.20 -2.06 1.85 0.78 0.98 0.00 0.00 173.24 174.99 2kr5 h ASN 10 N -0.98 0.00 -0.57 7.02 4.21 -2.00 -1.17 115.58 122.09 2kr5 h ASN 10 Ca -0.43 0.00 -0.06 0.00 1.21 0.00 0.00 56.30 57.02 2kr5 h ASN 10 Cb 1.28 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 38.46 2kr5 h ASN 10 CO 0.50 0.00 0.14 -0.08 -1.29 0.00 0.00 177.43 176.70 2kr5 h GLU 11 N 0.00 0.91 -0.34 0.81 4.22 -1.98 0.19 114.58 118.39 2kr5 h GLU 11 Ca 0.00 -0.22 -0.10 0.00 0.08 0.00 0.00 59.36 59.12 2kr5 h GLU 11 Cb 0.65 -0.12 -0.01 0.00 0.50 0.00 0.00 28.75 29.77 2kr5 h GLU 11 CO 0.00 0.85 -0.22 0.87 -2.18 0.00 0.00 179.01 178.33 2kr5 h LYS 12 N 0.81 0.65 0.00 1.92 1.79 -1.69 -1.40 116.57 118.66 2kr5 h LYS 12 Ca 0.18 -0.25 -0.03 0.00 -2.18 0.00 0.00 60.65 58.37 2kr5 h LYS 12 Cb 0.35 -0.04 -0.00 0.00 -1.58 0.00 0.00 32.23 30.95 2kr5 h LYS 12 CO 0.00 0.82 -0.14 1.25 -1.08 0.00 0.00 179.45 180.30 2kr5 h LEU 13 N 0.58 0.00 -0.28 2.94 5.85 -0.92 -1.27 115.31 122.21 2kr5 h LEU 13 Ca 0.09 0.00 -0.16 0.00 0.84 0.00 0.00 57.88 58.65 2kr5 h LEU 13 Cb 0.68 0.00 -0.02 0.00 0.37 0.00 0.00 40.66 41.69 2kr5 h LEU 13 CO 0.05 0.14 -0.75 -0.78 -0.34 0.00 0.00 178.44 176.76 2kr5 h ASP 14 N 0.00 0.00 0.63 1.25 1.82 0.04 -3.27 116.42 116.90 2kr5 h ASP 14 Ca -0.00 0.00 -0.27 0.00 -0.39 0.00 0.00 57.03 56.36 2kr5 h ASP 14 Cb 0.26 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.26 2kr5 h ASP 14 CO 0.02 0.75 -1.30 0.00 -1.61 0.00 0.00 179.24 177.10 2kr5 h ALA 15 N 1.25 0.20 -0.19 -0.78 0.00 -0.62 -3.36 119.26 115.77 2kr5 h ALA 15 Ca -0.01 -0.97 -0.06 0.00 0.00 0.00 0.00 54.91 53.88 2kr5 h ALA 15 Cb 1.44 0.07 -0.00 0.00 0.00 0.00 0.00 17.79 19.30 2kr5 h ALA 15 CO 0.10 1.08 -0.10 -0.24 0.00 0.00 0.00 179.25 180.09 2kr5 h VAL 16 N 0.06 1.31 -0.68 0.00 3.04 -1.31 -3.26 116.25 115.41 2kr5 h VAL 16 Ca -0.15 -1.17 0.10 0.00 -1.01 0.00 0.00 66.70 64.46 2kr5 h VAL 16 Cb 1.96 1.68 -0.04 0.00 -2.01 0.00 0.00 31.29 32.88 2kr5 h VAL 16 CO 0.18 0.35 0.45 0.24 -1.01 0.00 0.00 177.57 177.78 2kr5 h MET 17 N 0.08 0.54 0.00 4.17 2.86 -1.70 0.54 114.93 121.42 2kr5 h MET 17 Ca 0.04 -0.03 -0.06 0.00 -2.06 0.00 0.00 59.70 57.59 2kr5 h MET 17 Cb 0.59 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 32.12 2kr5 h MET 17 CO 0.03 0.36 -0.28 0.07 1.06 0.00 0.00 176.91 178.15 2kr5 h ARG 18 N 0.55 0.00 -0.04 1.72 0.11 -1.73 0.75 114.38 115.74 2kr5 h ARG 18 Ca 0.31 0.00 -0.20 0.00 0.10 0.00 0.00 59.98 60.20 2kr5 h ARG 18 Cb 0.49 0.00 -0.00 0.00 1.11 0.00 0.00 29.97 31.57 2kr5 h ARG 18 CO -0.10 0.28 -0.81 0.28 0.10 0.00 0.00 179.97 179.71 2kr5 h VAL 19 N 0.00 1.40 -0.30 0.08 2.07 -0.98 -2.85 116.25 115.67 2kr5 h VAL 19 Ca -0.00 -2.30 -0.13 0.00 0.82 0.00 0.00 66.70 65.08 2kr5 h VAL 19 Cb 1.15 2.26 -0.01 0.00 -1.52 0.00 0.00 31.29 33.16 2kr5 h VAL 19 CO 0.04 0.69 -0.36 0.58 0.02 0.00 0.00 177.57 178.53 2kr5 h VAL 20 N 0.23 1.29 0.00 2.57 2.07 -0.98 -2.97 116.25 118.46 2kr5 h VAL 20 Ca -0.05 -1.51 -0.02 0.00 0.82 0.00 0.00 66.70 65.94 2kr5 h VAL 20 Cb 1.41 1.45 -0.00 0.00 -1.52 0.00 0.00 31.29 32.63 2kr5 h VAL 20 CO 0.14 0.49 -0.12 -1.28 0.02 0.00 0.00 177.57 176.82 2kr5 h SER 21 N 0.56 0.00 0.02 0.57 0.87 -0.72 -2.87 113.55 111.97 2kr5 h SER 21 Ca 0.06 0.00 -0.17 0.00 -1.23 0.00 0.00 61.79 60.45 2kr5 h SER 21 Cb 0.87 0.00 -0.02 0.00 -0.44 0.00 0.00 62.40 62.82 2kr5 h SER 21 CO 0.08 0.12 -0.90 -0.33 -0.53 0.00 0.00 176.83 175.26 2kr5 h GLU 22 N 0.00 0.04 0.00 2.24 4.39 -1.38 -3.11 114.58 116.76 2kr5 h GLU 22 Ca -0.00 -0.07 0.00 0.00 0.34 0.00 0.00 59.36 59.63 2kr5 h GLU 22 Cb 0.54 0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.21 2kr5 h GLU 22 CO 0.02 1.03 0.00 0.39 -1.16 0.00 0.00 179.01 179.29 2kr5 n GLU 23 N -4.40 0.01 -0.13 2.33 -0.58 -1.13 -3.59 120.64 113.14 2kr5 n GLU 23 Ca -0.24 0.01 -0.21 0.00 -0.42 0.00 0.00 57.16 56.30 2kr5 n GLU 23 Cb 0.66 -1.50 -0.11 0.00 -0.57 0.00 0.00 31.44 29.91 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 -1.50 1.98 0.00 1.62 3.41 -1.09 -4.96 113.62 113.08 2kr5 n SER 24 Ca 0.07 -0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.68 2kr5 n SER 24 Cb 0.33 -0.53 0.00 0.00 -0.26 0.00 0.00 64.21 63.75 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 1.98 0.88 3.53 5.00 0.00 -1.18 -4.97 105.19 110.42 2kr5 n GLY 25 Ca -0.48 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.11 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 4.93 0.41 -0.61 1.01 -1.23 -5.04 121.20 118.68 2kr5 s ILE 26 Ca 0.00 0.14 -0.23 0.00 0.00 0.00 0.00 60.65 60.56 2kr5 s ILE 26 Cb 0.00 -4.09 -0.12 0.00 0.01 0.00 0.00 42.46 38.26 2kr5 s ILE 26 CO 0.00 -0.43 0.72 0.00 0.00 0.00 0.00 174.94 175.23 2kr5 n ALA 27 N 5.97 -0.94 0.05 9.38 0.00 -1.26 -4.51 120.51 129.19 2kr5 n ALA 27 Ca -0.03 0.20 0.19 0.00 0.00 0.00 0.00 53.44 53.80 2kr5 n ALA 27 Cb 0.48 -1.88 0.70 0.00 0.00 0.00 0.00 19.45 18.75 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 1.08 0.00 0.00 0.00 5.85 -1.94 0.37 115.31 120.67 2kr5 h LEU 28 Ca -0.41 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.31 2kr5 h LEU 28 Cb 1.38 0.00 0.00 0.00 0.37 0.00 0.00 40.66 42.41 2kr5 h LEU 28 CO 0.54 0.00 -0.19 -0.62 -0.34 0.00 0.00 178.44 177.82 2kr5 n GLU 29 N -4.29 0.01 0.00 1.25 1.02 -1.26 -3.08 120.64 114.29 2kr5 n GLU 29 Ca 0.08 0.01 0.07 0.00 -0.02 0.00 0.00 57.16 57.30 2kr5 n GLU 29 Cb 0.54 -1.51 -0.08 0.00 -0.02 0.00 0.00 31.44 30.37 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 -1.54 1.92 -2.19 3.49 1.02 0.12 -4.86 120.64 118.60 2kr5 n GLU 30 Ca 0.06 -0.08 -0.38 0.00 -0.02 0.00 0.00 57.16 56.74 2kr5 n GLU 30 Cb 0.34 -1.23 -0.03 0.00 -0.02 0.00 0.00 31.44 30.50 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 -2.65 3.25 0.25 -4.62 2.96 -0.29 -4.93 118.68 112.66 2kr5 s LEU 31 Ca 0.07 -0.07 0.10 0.00 -0.22 0.00 0.00 54.13 54.01 2kr5 s LEU 31 Cb 0.12 -2.54 -0.05 0.00 0.50 0.00 0.00 46.19 44.22 2kr5 s LEU 31 CO 0.61 -2.25 -0.09 0.42 -1.32 0.00 0.00 176.35 173.71 2kr5 s THR 32 N 8.20 3.05 -1.76 3.68 -4.23 -1.26 -5.01 115.64 118.31 2kr5 s THR 32 Ca 0.59 -2.04 0.24 0.00 -1.18 0.00 0.00 61.69 59.30 2kr5 s THR 32 Cb -0.10 -2.60 0.58 0.00 1.34 0.00 0.00 72.50 71.73 2kr5 s THR 32 CO 0.15 -0.33 1.82 -0.90 -0.54 0.00 0.00 174.62 174.82 2kr5 n ASP 33 N -0.61 0.00 -0.27 3.99 5.75 -1.26 -1.68 116.55 122.47 2kr5 n ASP 33 Ca -0.07 -0.47 0.14 0.00 -0.01 0.00 0.00 54.79 54.38 2kr5 n ASP 33 Cb 0.59 -0.12 0.51 0.00 -1.03 0.00 0.00 41.12 41.07 2kr5 n ASP 33 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 2kr5 n ASP 34 N -1.12 0.98 -4.84 -1.12 8.00 -1.26 -3.79 116.55 113.40 2kr5 n ASP 34 Ca 0.16 -1.02 -0.32 0.00 0.71 0.00 0.00 54.79 54.32 2kr5 n ASP 34 Cb 0.13 0.04 -0.05 0.00 -0.02 0.00 0.00 41.12 41.22 2kr5 n ASP 34 CO 0.00 0.00 0.00 -0.44 -0.39 0.00 0.00 177.20 176.37 2kr5 s SER 35 N -2.30 6.70 -0.14 -2.24 0.01 -0.67 -4.97 113.70 110.08 2kr5 s SER 35 Ca 0.31 1.50 0.02 0.00 1.31 0.00 0.00 55.95 59.09 2kr5 s SER 35 Cb 0.20 -2.47 0.02 0.00 0.21 0.00 0.00 66.02 63.97 2kr5 s SER 35 CO 0.44 -0.46 -0.19 0.21 0.41 0.00 0.00 173.24 173.66 2kr5 s ASN 36 N -2.78 2.89 0.11 2.44 3.84 -1.26 -1.81 114.94 118.37 2kr5 s ASN 36 Ca 0.58 -0.55 -0.26 0.00 0.21 0.00 0.00 52.86 52.84 2kr5 s ASN 36 Cb -0.10 -1.33 -0.08 0.00 -0.55 0.00 0.00 41.25 39.20 2kr5 s ASN 36 CO 0.25 0.02 1.65 -0.26 -2.79 0.00 0.00 177.10 175.98 2kr5 h PHE 37 N 7.63 -0.58 0.00 0.43 0.04 -0.64 -0.51 116.94 123.31 2kr5 h PHE 37 Ca -0.36 0.01 -0.06 0.00 2.80 0.00 0.00 57.97 60.36 2kr5 h PHE 37 Cb 1.16 0.24 -0.01 0.00 2.20 0.00 0.00 35.95 39.55 2kr5 h PHE 37 CO 0.47 -0.31 -0.27 0.00 -0.60 0.00 0.00 178.31 177.60 2kr5 h ALA 38 N 0.43 1.34 0.00 2.45 0.00 -1.81 -1.20 119.26 120.47 2kr5 h ALA 38 Ca 0.04 -0.24 -0.12 0.00 0.00 0.00 0.00 54.91 54.58 2kr5 h ALA 38 Cb 0.43 -0.04 -0.02 0.00 0.00 0.00 0.00 17.79 18.16 2kr5 h ALA 38 CO -0.15 0.33 -0.57 0.22 0.00 0.00 0.00 179.25 179.08 2kr5 h ASP 39 N 0.00 0.00 1.66 0.00 3.58 -1.71 -3.11 116.42 116.84 2kr5 h ASP 39 Ca -0.00 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.45 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 0.03 0.57 -0.33 0.24 -2.88 0.00 0.00 179.24 176.87 2kr5 h MET 40 N 0.00 0.00 0.00 0.28 2.86 -0.26 -3.47 114.93 114.34 2kr5 h MET 40 Ca -0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 2kr5 h MET 40 Cb 1.06 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.72 2kr5 h MET 40 CO 0.07 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.45 2kr5 n GLY 41 N 1.13 1.50 3.59 8.32 0.00 -1.00 -5.06 105.19 113.67 2kr5 n GLY 41 Ca 0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.63 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 3.37 0.74 -0.61 -1.09 -0.54 -4.98 121.20 116.09 2kr5 s ILE 42 Ca 0.00 0.36 -0.10 0.00 -2.23 0.00 0.00 60.65 58.67 2kr5 s ILE 42 Cb 0.00 -3.55 0.05 0.00 -1.58 0.00 0.00 42.46 37.38 2kr5 s ILE 42 CO 0.00 -0.38 1.10 -0.62 -1.23 0.00 0.00 174.94 173.81 2kr5 s ASP 43 N 6.96 4.99 0.41 3.58 -1.08 -1.26 -4.57 116.67 125.70 2kr5 s ASP 43 Ca 0.82 0.86 0.14 0.00 -0.52 0.00 0.00 52.55 53.85 2kr5 s ASP 43 Cb -0.23 -1.53 0.99 0.00 -1.46 0.00 0.00 42.92 40.69 2kr5 s ASP 43 CO 0.32 -1.58 1.90 -1.28 0.52 0.00 0.00 175.17 175.05 2kr5 h SER 44 N -0.76 0.47 0.72 -0.34 0.87 -1.95 0.29 113.55 112.85 2kr5 h SER 44 Ca -0.45 0.03 -0.03 0.00 -1.23 0.00 0.00 61.79 60.10 2kr5 h SER 44 Cb 1.29 -0.06 0.01 0.00 -0.44 0.00 0.00 62.40 63.20 2kr5 h SER 44 CO 0.64 0.24 -0.37 0.25 -0.53 0.00 0.00 176.83 177.06 2kr5 h LEU 45 N 0.49 -0.88 -0.56 2.23 7.12 -1.99 -2.02 115.31 119.71 2kr5 h LEU 45 Ca 0.40 0.03 0.01 0.00 0.13 0.00 0.00 57.88 58.45 2kr5 h LEU 45 Cb 0.84 0.23 -0.03 0.00 -0.53 0.00 0.00 40.66 41.18 2kr5 h LEU 45 CO -0.15 -0.61 0.37 0.28 -0.13 0.00 0.00 178.44 178.20 2kr5 h SER 46 N -1.00 0.63 0.23 1.25 0.02 -1.78 -1.22 113.55 111.69 2kr5 h SER 46 Ca -0.10 -0.01 -0.06 0.00 -0.84 0.00 0.00 61.79 60.78 2kr5 h SER 46 Cb 0.77 -0.15 -0.01 0.00 0.14 0.00 0.00 62.40 63.15 2kr5 h SER 46 CO 0.15 0.45 -0.25 0.77 -1.14 0.00 0.00 176.83 176.81 2kr5 h SER 47 N 0.74 0.04 0.69 3.07 4.64 -1.01 0.13 113.55 121.85 2kr5 h SER 47 Ca 0.21 -0.01 -0.17 0.00 -0.47 0.00 0.00 61.79 61.35 2kr5 h SER 47 Cb -0.08 -0.01 -0.02 0.00 -0.31 0.00 0.00 62.40 61.98 2kr5 h SER 47 CO -0.05 0.30 -0.77 -0.03 -0.87 0.00 0.00 176.83 175.41 2kr5 h MET 48 N 0.04 0.06 0.12 4.77 -1.53 -0.63 -3.02 114.93 114.73 2kr5 h MET 48 Ca 0.00 -0.06 -0.28 0.00 -3.44 0.00 0.00 59.70 55.93 2kr5 h MET 48 Cb 0.47 0.02 0.01 0.00 -0.55 0.00 0.00 31.60 31.55 2kr5 h MET 48 CO 0.03 0.80 -1.21 0.28 0.14 0.00 0.00 176.91 176.95 2kr5 h VAL 49 N 0.04 1.40 0.04 -5.77 2.07 -0.11 -1.86 116.25 112.06 2kr5 h VAL 49 Ca -0.02 -2.76 0.02 0.00 0.82 0.00 0.00 66.70 64.77 2kr5 h VAL 49 Cb 1.36 2.79 -0.03 0.00 -1.52 0.00 0.00 31.29 33.89 2kr5 h VAL 49 CO 0.11 0.82 -0.16 0.40 0.02 0.00 0.00 177.57 178.75 2kr5 h ILE 50 N 0.16 0.61 0.00 4.57 2.04 -1.06 0.14 117.51 123.97 2kr5 h ILE 50 Ca -0.15 0.00 -0.02 0.00 1.00 0.00 0.00 64.86 65.69 2kr5 h ILE 50 Cb 1.90 0.61 -0.00 0.00 -0.74 0.00 0.00 36.82 38.59 2kr5 h ILE 50 CO 0.21 0.00 -0.08 1.23 0.00 0.00 0.00 178.15 179.51 2kr5 h GLY 51 N -0.29 0.00 0.81 5.37 0.00 -1.54 -1.61 103.07 105.81 2kr5 h GLY 51 Ca 0.04 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.30 2kr5 h GLY 51 CO -0.13 0.00 -0.18 1.76 0.00 0.00 0.00 176.54 177.99 2kr5 h SER 52 N 0.00 0.49 0.33 0.19 0.02 -0.44 -3.03 113.55 111.10 2kr5 h SER 52 Ca -0.00 -0.47 -0.04 0.00 -0.84 0.00 0.00 61.79 60.44 2kr5 h SER 52 Cb 0.20 -0.14 -0.01 0.00 0.14 0.00 0.00 62.40 62.60 2kr5 h SER 52 CO 0.01 0.86 -0.18 0.03 -1.14 0.00 0.00 176.83 176.41 2kr5 h ARG 53 N 0.12 0.00 -1.01 3.45 3.08 0.03 -1.14 114.38 118.92 2kr5 h ARG 53 Ca 0.03 0.00 0.12 0.00 0.07 0.00 0.00 59.98 60.20 2kr5 h ARG 53 Cb 0.71 0.00 -0.08 0.00 0.08 0.00 0.00 29.97 30.68 2kr5 h ARG 53 CO 0.04 0.18 0.64 0.74 -1.07 0.00 0.00 179.97 180.50 2kr5 h PHE 54 N 0.00 1.15 0.11 3.04 0.04 -1.20 0.21 116.94 120.30 2kr5 h PHE 54 Ca -0.00 0.03 -0.28 0.00 2.80 0.00 0.00 57.97 60.52 2kr5 h PHE 54 Cb 0.39 -0.37 -0.00 0.00 2.20 0.00 0.00 35.95 38.17 2kr5 h PHE 54 CO 0.00 0.47 -1.33 0.00 -0.60 0.00 0.00 178.31 176.85 2kr5 h ARG 55 N 1.01 0.24 0.00 1.51 3.08 -1.24 0.66 114.38 119.64 2kr5 h ARG 55 Ca 0.49 -0.41 0.00 0.00 0.07 0.00 0.00 59.98 60.13 2kr5 h ARG 55 Cb 0.46 0.15 0.00 0.00 0.08 0.00 0.00 29.97 30.67 2kr5 h ARG 55 CO -0.26 1.15 -0.19 0.93 -1.07 0.00 0.00 179.97 180.54 2kr5 h GLU 56 N 0.07 0.00 -0.19 0.04 4.39 -0.84 -2.95 114.58 115.10 2kr5 h GLU 56 Ca -0.17 0.00 -0.16 0.00 0.34 0.00 0.00 59.36 59.38 2kr5 h GLU 56 Cb 1.98 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 30.62 2kr5 h GLU 56 CO 0.18 0.00 -0.54 -0.44 -1.16 0.00 0.00 179.01 177.05 2kr5 h ASP 57 N -0.61 0.63 0.00 1.42 3.32 -0.83 -3.37 116.42 116.98 2kr5 h ASP 57 Ca 0.00 -0.33 -0.14 0.00 0.02 0.00 0.00 57.03 56.58 2kr5 h ASP 57 Cb 0.19 -0.18 -0.02 0.00 0.22 0.00 0.00 39.33 39.54 2kr5 h ASP 57 CO 0.00 1.04 -1.45 0.18 -1.72 0.00 0.00 179.24 177.30 2kr5 n LEU 58 N -3.96 1.94 0.00 1.55 4.32 -1.07 -5.06 117.00 114.73 2kr5 n LEU 58 Ca -0.03 0.34 0.00 0.00 -0.02 0.00 0.00 56.01 56.30 2kr5 n LEU 58 Cb 0.60 -0.77 0.00 0.00 -1.62 0.00 0.00 43.42 41.63 2kr5 n LEU 58 CO 0.47 -0.02 0.00 0.61 -1.22 0.00 0.00 177.39 177.23 2kr5 n GLY 59 N 1.40 1.94 3.59 -0.72 0.00 0.18 -4.98 105.19 106.60 2kr5 n GLY 59 Ca -0.26 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.33 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 3.97 -1.39 0.99 1.43 0.13 -4.89 118.68 118.92 2kr5 s LEU 60 Ca 0.00 0.38 -0.10 0.00 -1.03 0.00 0.00 54.13 53.38 2kr5 s LEU 60 Cb 0.00 -3.26 0.08 0.00 0.03 0.00 0.00 46.19 43.04 2kr5 s LEU 60 CO 0.00 -0.97 2.25 -0.90 0.23 0.00 0.00 176.35 176.96 2kr5 n ASP 61 N 7.03 5.97 0.10 2.29 5.75 -1.26 -3.86 116.55 132.58 2kr5 n ASP 61 Ca 0.07 -2.96 -0.04 0.00 -0.01 0.00 0.00 54.79 51.85 2kr5 n ASP 61 Cb 0.48 -1.51 -0.02 0.00 -1.03 0.00 0.00 41.12 39.04 2kr5 n ASP 61 CO 0.00 0.00 0.00 -0.07 -0.11 0.00 0.00 177.20 177.02 2kr5 h LEU 62 N 7.81 -0.23 0.00 -2.12 3.38 -1.94 -3.50 115.31 118.72 2kr5 h LEU 62 Ca 0.58 0.01 0.00 0.00 0.09 0.00 0.00 57.88 58.56 2kr5 h LEU 62 Cb 0.51 0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.32 2kr5 h LEU 62 CO 1.69 -0.13 0.00 0.61 0.09 0.00 0.00 178.44 180.70 2kr5 n GLY 63 N -0.44 0.29 0.12 0.83 0.00 -1.26 -5.04 105.19 99.69 2kr5 n GLY 63 Ca -0.03 -0.99 -0.17 0.00 0.00 0.00 0.00 46.02 44.82 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 0.33 -2.36 1.61 0.13 -2.00 -3.38 132.00 126.32 2kr5 h PRO 64 Ca 0.00 -0.55 -0.72 0.00 -0.87 0.00 0.00 66.00 63.86 2kr5 h PRO 64 Cb 0.00 0.20 -0.33 0.00 0.13 0.00 0.00 31.00 31.00 2kr5 h PRO 64 CO 0.00 1.26 0.31 0.39 -0.23 0.00 0.00 178.00 179.73 2kr5 n GLU 65 N -3.58 4.30 -3.77 0.86 4.71 -1.26 -4.95 120.64 116.95 2kr5 n GLU 65 Ca -0.10 -4.71 -0.37 0.00 -0.01 0.00 0.00 57.16 51.97 2kr5 n GLU 65 Cb 1.03 -2.38 -0.13 0.00 -1.01 0.00 0.00 31.44 28.95 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 -3.62 3.21 -0.13 -0.32 5.36 -1.26 -5.07 117.98 116.16 2kr5 s PHE 66 Ca 0.41 -1.32 -0.00 0.00 -0.96 0.00 0.00 56.93 55.06 2kr5 s PHE 66 Cb 0.19 -2.25 0.03 0.00 -0.34 0.00 0.00 43.02 40.64 2kr5 s PHE 66 CO -0.08 -0.69 -0.07 -1.12 -1.46 0.00 0.00 175.22 171.80 2kr5 s SER 67 N 1.42 2.35 0.37 6.13 0.01 -1.26 -4.65 113.70 118.07 2kr5 s SER 67 Ca -0.00 -0.39 0.27 0.00 1.31 0.00 0.00 55.95 57.13 2kr5 s SER 67 Cb -0.19 -0.87 1.30 0.00 0.21 0.00 0.00 66.02 66.48 2kr5 s SER 67 CO 0.02 -0.13 1.81 -0.07 0.41 0.00 0.00 173.24 175.28 2kr5 h LEU 68 N 8.16 0.00 0.00 2.44 3.38 -1.91 -1.11 115.31 126.27 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 1.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.88 2kr5 h LEU 68 CO 0.41 0.00 -0.15 0.33 0.09 0.00 0.00 178.44 179.12 2kr5 n PHE 69 N -2.46 0.35 -0.01 1.13 7.35 -1.26 -3.05 117.46 119.50 2kr5 n PHE 69 Ca -0.00 0.10 -0.02 0.00 -0.76 0.00 0.00 57.45 56.77 2kr5 n PHE 69 Cb 0.14 -0.62 -0.01 0.00 0.35 0.00 0.00 39.48 39.34 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 -1.80 0.17 -0.58 -2.13 5.41 -0.50 -4.77 119.36 115.14 2kr5 n ILE 70 Ca 0.06 -0.06 0.06 0.00 1.00 0.00 0.00 62.75 63.81 2kr5 n ILE 70 Cb 0.38 -0.75 0.14 0.00 -0.71 0.00 0.00 39.64 38.71 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 2.84 -3.85 4.38 -0.08 -0.71 -4.98 116.55 111.47 2kr5 n ASP 71 Ca -0.05 -2.55 -0.10 0.00 -1.51 0.00 0.00 54.79 50.58 2kr5 n ASP 71 Cb 0.55 -0.31 -0.08 0.00 2.34 0.00 0.00 41.12 43.62 2kr5 n ASP 71 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 2kr5 n THR 73 N 0.42 0.17 -2.65 0.00 -2.24 -1.26 -4.46 114.28 104.27 2kr5 n THR 73 Ca -0.17 0.06 -0.23 0.00 -2.27 0.00 0.00 64.05 61.43 2kr5 n THR 73 Cb 0.60 -0.56 0.11 0.00 -2.10 0.00 0.00 70.33 68.38 2kr5 n THR 73 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 2kr5 s THR 74 N -1.68 2.06 0.03 4.28 -4.23 -1.26 0.07 115.64 114.90 2kr5 s THR 74 Ca 0.00 -0.65 -0.18 0.00 -1.18 0.00 0.00 61.69 59.68 2kr5 s THR 74 Cb 0.00 -2.41 -0.23 0.00 1.34 0.00 0.00 72.50 71.20 2kr5 s THR 74 CO 0.00 0.00 1.13 0.58 -0.54 0.00 0.00 174.62 175.79 2kr5 h VAL 75 N -0.50 1.38 -0.95 2.29 2.07 -1.55 -3.23 116.25 115.76 2kr5 h VAL 75 Ca -0.34 -2.13 0.17 0.00 0.82 0.00 0.00 66.70 65.22 2kr5 h VAL 75 Cb 1.27 2.52 -0.08 0.00 -1.52 0.00 0.00 31.29 33.47 2kr5 h VAL 75 CO 0.38 0.63 0.60 -0.09 0.02 0.00 0.00 177.57 179.12 2kr5 h ARG 76 N 0.06 0.68 -0.65 1.57 2.43 -1.83 -0.17 114.38 116.47 2kr5 h ARG 76 Ca -0.09 -0.04 0.11 0.00 -0.81 0.00 0.00 59.98 59.15 2kr5 h ARG 76 Cb 1.43 -0.15 -0.04 0.00 -0.42 0.00 0.00 29.97 30.79 2kr5 h ARG 76 CO 0.15 0.45 0.43 0.00 -1.51 0.00 0.00 179.97 179.49 2kr5 h ALA 77 N 1.60 2.03 -0.02 2.80 0.00 -1.89 -0.08 119.26 123.71 2kr5 h ALA 77 Ca 0.50 -0.01 -0.05 0.00 0.00 0.00 0.00 54.91 55.35 2kr5 h ALA 77 Cb 0.84 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.55 2kr5 h ALA 77 CO -0.26 -0.18 -0.18 1.25 0.00 0.00 0.00 179.25 179.87 2kr5 h LEU 78 N 0.42 0.19 0.59 0.00 6.46 -1.16 -1.99 115.31 119.83 2kr5 h LEU 78 Ca 0.30 -0.71 -0.02 0.00 -0.12 0.00 0.00 57.88 57.33 2kr5 h LEU 78 Cb 0.62 -0.06 -0.01 0.00 -0.73 0.00 0.00 40.66 40.48 2kr5 h LEU 78 CO -0.09 0.88 -0.46 0.11 -0.62 0.00 0.00 178.44 178.26 2kr5 h LYS 79 N -0.48 -0.98 -0.89 1.25 1.57 -1.22 -1.88 116.57 113.94 2kr5 h LYS 79 Ca -0.02 0.07 0.13 0.00 -1.87 0.00 0.00 60.65 58.96 2kr5 h LYS 79 Cb 0.89 0.22 -0.07 0.00 0.08 0.00 0.00 32.23 33.35 2kr5 h LYS 79 CO 0.04 -0.65 0.57 0.22 -0.57 0.00 0.00 179.45 179.06 2kr5 h ASP 80 N -1.01 0.70 -0.67 0.86 3.58 -1.15 -1.26 116.42 117.46 2kr5 h ASP 80 Ca -0.08 0.04 -0.03 0.00 0.42 0.00 0.00 57.03 57.38 2kr5 h ASP 80 Cb 0.84 -0.10 -0.03 0.00 1.72 0.00 0.00 39.33 41.76 2kr5 h ASP 80 CO 0.02 0.37 0.33 0.15 -2.88 0.00 0.00 179.24 177.23 2kr5 h PHE 81 N 0.75 0.98 -0.27 0.28 3.57 -1.00 -1.16 116.94 120.08 2kr5 h PHE 81 Ca 0.44 -0.04 0.05 0.00 3.53 0.00 0.00 57.97 61.95 2kr5 h PHE 81 Cb 0.62 -0.31 -0.05 0.00 2.79 0.00 0.00 35.95 39.01 2kr5 h PHE 81 CO -0.00 0.71 -0.06 0.52 -2.23 0.00 0.00 178.31 177.26 2kr5 h MET 82 N 0.98 0.01 0.03 1.11 2.86 -0.41 -2.99 114.93 116.52 2kr5 h MET 82 Ca 0.24 -0.00 -0.23 0.00 -2.06 0.00 0.00 59.70 57.65 2kr5 h MET 82 Cb 0.10 -0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.74 2kr5 h MET 82 CO -0.03 0.01 -1.12 -0.07 1.06 0.00 0.00 176.91 176.76 2kr5 h LEU 83 N 0.01 0.11 0.00 1.22 4.07 -1.51 -3.08 115.31 116.13 2kr5 h LEU 83 Ca 0.13 -0.12 0.00 0.00 0.08 0.00 0.00 57.88 57.97 2kr5 h LEU 83 Cb 0.20 -0.04 0.00 0.00 1.08 0.00 0.00 40.66 41.90 2kr5 h LEU 83 CO -0.27 1.10 0.00 0.61 -1.08 0.00 0.00 178.44 178.79 2kr5 n GLY 84 N 1.42 0.75 2.59 0.83 0.00 -0.46 -4.65 105.19 105.66 2kr5 n GLY 84 Ca -0.04 -0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.59 2kr5 n GLY 84 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2kr5 n SER 85 N 0.00 5.69 0.00 1.61 2.88 -1.11 -4.62 113.62 118.06 2kr5 n SER 85 Ca 0.00 -2.70 0.00 0.00 -1.33 0.00 0.00 58.87 54.84 2kr5 n SER 85 Cb 0.00 -1.56 0.00 0.00 -0.75 0.00 0.00 64.21 61.90 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 3.91 3.39 3.80 0.46 0.00 -1.26 -5.01 105.19 110.49 2kr5 n GLY 86 Ca 0.62 -0.39 -0.35 0.00 0.00 0.00 0.00 46.02 45.90 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 1.00 6.98 0.02 1.61 1.11 -1.26 -5.06 116.67 121.07 2kr5 s ASP 87 Ca 0.00 1.80 0.00 0.00 0.18 0.00 0.00 52.55 54.53 2kr5 s ASP 87 Cb 0.00 -2.56 -0.00 0.00 1.07 0.00 0.00 42.92 41.43 2kr5 s ASP 87 CO 0.00 -0.33 0.01 0.00 1.18 0.00 0.00 175.17 176.04 2kr5 n ALA 88 N -0.24 0.04 0.00 5.23 0.00 -1.26 -5.07 120.51 119.21 2kr5 n ALA 88 Ca 0.05 -0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.40 2kr5 n ALA 88 Cb 0.52 0.08 0.00 0.00 0.00 0.00 0.00 19.45 20.05 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91