#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 1.90 0.21 0.00 -1.94 -1.26 -5.00 119.30 113.21 2kr5 s MET 2 Ca 0.00 -1.07 0.23 0.00 -1.71 0.00 0.00 55.69 53.13 2kr5 s MET 2 Cb 0.00 -2.09 0.91 0.00 2.01 0.00 0.00 34.83 35.67 2kr5 s MET 2 CO 0.00 0.52 1.69 0.00 -0.01 0.00 0.00 175.02 177.22 2kr5 n ALA 3 N 1.51 1.75 -3.70 3.03 0.00 -1.26 -4.47 120.51 117.38 2kr5 n ALA 3 Ca -0.17 0.05 -0.17 0.00 0.00 0.00 0.00 53.44 53.15 2kr5 n ALA 3 Cb 0.52 -1.38 -0.16 0.00 0.00 0.00 0.00 19.45 18.43 2kr5 n ALA 3 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.50 177.71 2kr5 s LYS 4 N -3.24 -0.01 0.00 0.00 2.20 -1.26 -5.11 119.74 112.33 2kr5 s LYS 4 Ca 0.06 0.41 0.00 0.00 -0.36 0.00 0.00 55.97 56.08 2kr5 s LYS 4 Cb 0.10 -0.33 0.00 0.00 -1.51 0.00 0.00 37.83 36.09 2kr5 s LYS 4 CO 0.40 -0.27 0.00 0.41 -0.36 0.00 0.00 175.35 175.53 2kr5 n GLY 5 N 4.95 0.70 0.00 5.54 0.00 -1.26 -5.05 105.19 110.06 2kr5 n GLY 5 Ca -0.12 -1.79 0.00 0.00 0.00 0.00 0.00 46.02 44.12 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 -1.22 1.61 0.31 -1.26 -5.05 118.33 112.71 2kr5 n VAL 6 Ca 0.00 0.85 0.00 0.00 -0.01 0.00 0.00 64.34 65.18 2kr5 n VAL 6 Cb 0.00 -1.75 0.00 0.00 -0.91 0.00 0.00 33.84 31.18 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 0.80 -2.35 3.71 2.92 0.00 0.08 -5.01 105.19 105.35 2kr5 n GLY 7 Ca 0.00 -0.35 -0.24 0.00 0.00 0.00 0.00 46.02 45.44 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 0.86 1.61 -7.23 -1.25 -4.96 120.40 113.31 2kr5 s VAL 8 Ca 0.00 -1.59 -0.12 0.00 -1.81 0.00 0.00 61.98 58.47 2kr5 s VAL 8 Cb 0.00 -3.04 0.11 0.00 0.56 0.00 0.00 36.38 34.01 2kr5 s VAL 8 CO 0.00 -0.28 1.10 -0.44 -0.31 0.00 0.00 175.10 175.17 2kr5 s SER 9 N -3.49 3.91 0.56 4.85 0.01 -1.26 -4.83 113.70 113.44 2kr5 s SER 9 Ca 0.31 1.28 0.23 0.00 1.31 0.00 0.00 55.95 59.08 2kr5 s SER 9 Cb -0.08 -1.97 1.55 0.00 0.21 0.00 0.00 66.02 65.74 2kr5 s SER 9 CO 0.21 -2.33 2.20 -1.13 0.41 0.00 0.00 173.24 172.60 2kr5 h ASN 10 N -1.34 0.00 -0.28 2.44 -0.73 -2.00 -1.88 115.58 111.79 2kr5 h ASN 10 Ca -0.49 0.00 0.07 0.00 1.87 0.00 0.00 56.30 57.75 2kr5 h ASN 10 Cb 1.29 0.00 -0.08 0.00 0.27 0.00 0.00 38.32 39.80 2kr5 h ASN 10 CO 0.58 0.00 -0.26 -0.08 -0.37 0.00 0.00 177.43 177.30 2kr5 h GLU 11 N 0.00 -0.24 -0.02 6.67 4.81 -1.99 0.37 114.58 124.18 2kr5 h GLU 11 Ca 0.01 0.02 -0.07 0.00 -0.13 0.00 0.00 59.36 59.18 2kr5 h GLU 11 Cb 0.03 0.05 -0.01 0.00 0.63 0.00 0.00 28.75 29.46 2kr5 h GLU 11 CO -0.00 -0.16 -0.33 0.87 -0.73 0.00 0.00 179.01 178.66 2kr5 h LYS 12 N -0.25 0.04 0.00 1.92 6.56 -1.71 -1.02 116.57 122.11 2kr5 h LYS 12 Ca 0.15 -0.01 -0.04 0.00 -1.06 0.00 0.00 60.65 59.69 2kr5 h LYS 12 Cb 0.48 -0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.13 2kr5 h LYS 12 CO -0.42 0.37 -0.18 1.25 -2.06 0.00 0.00 179.45 178.41 2kr5 h LEU 13 N 0.03 0.00 0.01 2.94 6.46 -0.85 0.25 115.31 124.15 2kr5 h LEU 13 Ca 0.00 0.00 -0.25 0.00 -0.12 0.00 0.00 57.88 57.51 2kr5 h LEU 13 Cb 0.61 0.00 -0.04 0.00 -0.73 0.00 0.00 40.66 40.50 2kr5 h LEU 13 CO 0.04 0.18 -1.33 0.44 -0.62 0.00 0.00 178.44 177.15 2kr5 h ASP 14 N 0.00 0.02 0.67 1.25 5.19 0.37 -3.36 116.42 120.56 2kr5 h ASP 14 Ca -0.00 -0.03 -0.26 0.00 -0.62 0.00 0.00 57.03 56.12 2kr5 h ASP 14 Cb 0.75 -0.01 -0.00 0.00 0.18 0.00 0.00 39.33 40.25 2kr5 h ASP 14 CO 0.02 1.02 -1.17 0.00 -3.12 0.00 0.00 179.24 175.99 2kr5 h ALA 15 N 0.97 0.17 -0.71 3.45 0.00 -0.70 -3.23 119.26 119.22 2kr5 h ALA 15 Ca -0.14 -0.87 0.05 0.00 0.00 0.00 0.00 54.91 53.95 2kr5 h ALA 15 Cb 1.89 -0.02 -0.04 0.00 0.00 0.00 0.00 17.79 19.61 2kr5 h ALA 15 CO 0.11 1.00 0.47 -0.24 0.00 0.00 0.00 179.25 180.59 2kr5 h VAL 16 N 0.07 1.06 -0.00 0.00 3.04 -0.67 -2.00 116.25 117.74 2kr5 h VAL 16 Ca -0.11 -0.27 -0.10 0.00 -1.01 0.00 0.00 66.70 65.21 2kr5 h VAL 16 Cb 1.90 0.20 -0.01 0.00 -2.01 0.00 0.00 31.29 31.36 2kr5 h VAL 16 CO 0.19 0.14 -0.47 0.24 -1.01 0.00 0.00 177.57 176.66 2kr5 h MET 17 N 0.79 0.01 -0.02 4.17 2.07 -1.70 0.12 114.93 120.37 2kr5 h MET 17 Ca 0.30 -0.01 -0.13 0.00 -2.07 0.00 0.00 59.70 57.79 2kr5 h MET 17 Cb 0.17 0.00 -0.02 0.00 -1.87 0.00 0.00 31.60 29.89 2kr5 h MET 17 CO -0.09 0.48 -0.62 0.07 1.07 0.00 0.00 176.91 177.82 2kr5 h ARG 18 N 0.01 0.07 0.20 1.72 0.11 -1.46 0.75 114.38 115.78 2kr5 h ARG 18 Ca -0.00 -0.05 -0.31 0.00 0.10 0.00 0.00 59.98 59.72 2kr5 h ARG 18 Cb 0.83 0.01 0.03 0.00 1.11 0.00 0.00 29.97 31.95 2kr5 h ARG 18 CO 0.06 0.66 -1.37 0.28 0.10 0.00 0.00 179.97 179.70 2kr5 h VAL 19 N 0.05 1.35 -0.20 0.08 2.07 -1.19 -2.83 116.25 115.57 2kr5 h VAL 19 Ca -0.01 -2.77 -0.01 0.00 0.82 0.00 0.00 66.70 64.73 2kr5 h VAL 19 Cb 1.10 2.96 -0.01 0.00 -1.52 0.00 0.00 31.29 33.82 2kr5 h VAL 19 CO 0.08 0.83 0.10 0.58 0.02 0.00 0.00 177.57 179.18 2kr5 h VAL 20 N 0.14 1.13 -0.78 2.57 2.07 -0.69 -2.49 116.25 118.20 2kr5 h VAL 20 Ca -0.21 -0.37 -0.03 0.00 0.82 0.00 0.00 66.70 66.92 2kr5 h VAL 20 Cb 2.07 1.00 -0.04 0.00 -1.52 0.00 0.00 31.29 32.80 2kr5 h VAL 20 CO 0.25 0.12 0.38 0.28 0.02 0.00 0.00 177.57 178.63 2kr5 h SER 21 N 0.20 1.00 -0.27 0.57 0.02 -0.87 0.38 113.55 114.58 2kr5 h SER 21 Ca 0.07 -0.11 -0.01 0.00 -0.84 0.00 0.00 61.79 60.90 2kr5 h SER 21 Cb 0.11 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.38 2kr5 h SER 21 CO -0.01 0.84 0.12 -0.33 -1.14 0.00 0.00 176.83 176.31 2kr5 h GLU 22 N 1.10 0.40 0.00 3.45 4.39 -1.42 0.52 114.58 123.02 2kr5 h GLU 22 Ca 0.27 -0.06 -0.15 0.00 0.34 0.00 0.00 59.36 59.76 2kr5 h GLU 22 Cb 0.10 -0.07 -0.02 0.00 -0.10 0.00 0.00 28.75 28.65 2kr5 h GLU 22 CO -0.04 0.40 -0.90 0.93 -1.16 0.00 0.00 179.01 178.25 2kr5 h GLU 23 N 0.30 0.00 0.10 2.33 4.39 -0.98 -3.34 114.58 117.38 2kr5 h GLU 23 Ca 0.09 0.00 -0.22 0.00 0.34 0.00 0.00 59.36 59.57 2kr5 h GLU 23 Cb 0.14 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 28.79 2kr5 h GLU 23 CO -0.01 0.51 -1.13 0.66 -1.16 0.00 0.00 179.01 177.88 2kr5 h SER 24 N 0.00 0.31 0.00 1.42 4.64 -0.28 -3.49 113.55 116.16 2kr5 h SER 24 Ca -0.06 -0.85 0.00 0.00 -0.47 0.00 0.00 61.79 60.41 2kr5 h SER 24 Cb 1.53 -0.10 0.00 0.00 -0.31 0.00 0.00 62.40 63.51 2kr5 h SER 24 CO 0.07 1.49 0.00 0.61 -0.87 0.00 0.00 176.83 178.13 2kr5 n GLY 25 N 1.68 0.80 3.76 -0.77 0.00 0.17 -5.02 105.19 105.81 2kr5 n GLY 25 Ca -0.22 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.43 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 5.17 0.50 -0.61 1.01 -1.22 -5.04 121.20 119.01 2kr5 s ILE 26 Ca 0.00 0.82 -0.23 0.00 0.00 0.00 0.00 60.65 61.23 2kr5 s ILE 26 Cb 0.00 -3.74 -0.07 0.00 0.01 0.00 0.00 42.46 38.67 2kr5 s ILE 26 CO 0.00 0.41 1.38 0.00 0.00 0.00 0.00 174.94 176.73 2kr5 s ALA 27 N 0.10 3.02 0.36 9.38 0.00 -1.26 -4.59 121.76 128.78 2kr5 s ALA 27 Ca 0.23 1.37 0.07 0.00 0.00 0.00 0.00 51.96 53.64 2kr5 s ALA 27 Cb -0.15 -3.57 0.78 0.00 0.00 0.00 0.00 23.12 20.18 2kr5 s ALA 27 CO 0.09 -1.25 1.93 1.25 0.00 0.00 0.00 175.76 177.78 2kr5 h LEU 28 N 1.90 0.65 -0.58 0.00 7.12 -1.96 0.19 115.31 122.64 2kr5 h LEU 28 Ca -0.51 0.02 0.00 0.00 0.13 0.00 0.00 57.88 57.52 2kr5 h LEU 28 Cb 1.28 -0.12 0.00 0.00 -0.53 0.00 0.00 40.66 41.29 2kr5 h LEU 28 CO 0.59 0.39 0.00 -0.62 -0.13 0.00 0.00 178.44 178.67 2kr5 n GLU 29 N -4.50 0.17 0.00 1.25 -0.58 -1.26 -1.71 120.64 114.01 2kr5 n GLU 29 Ca 0.13 0.39 0.07 0.00 -0.42 0.00 0.00 57.16 57.33 2kr5 n GLU 29 Cb 0.32 -1.82 -0.00 0.00 -0.57 0.00 0.00 31.44 29.37 2kr5 n GLU 29 CO 0.00 0.00 0.00 0.39 -0.48 0.00 0.00 177.13 177.04 2kr5 n GLU 30 N -2.14 1.80 -2.49 3.49 -0.58 0.01 -4.88 120.64 115.85 2kr5 n GLU 30 Ca 0.02 -0.73 -0.40 0.00 -0.42 0.00 0.00 57.16 55.63 2kr5 n GLU 30 Cb 0.23 -1.22 -0.03 0.00 -0.57 0.00 0.00 31.44 29.85 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 -1.94 3.27 0.34 -4.62 2.96 -0.69 -4.88 118.68 113.11 2kr5 s LEU 31 Ca 0.12 -0.68 0.06 0.00 -0.22 0.00 0.00 54.13 53.41 2kr5 s LEU 31 Cb 0.12 -2.56 -0.07 0.00 0.50 0.00 0.00 46.19 44.18 2kr5 s LEU 31 CO 0.37 -1.82 -0.01 0.42 -1.32 0.00 0.00 176.35 173.99 2kr5 s THR 32 N 5.95 1.67 -1.68 3.68 -4.23 -1.26 -5.01 115.64 114.76 2kr5 s THR 32 Ca 0.42 -2.06 0.18 0.00 -1.18 0.00 0.00 61.69 59.05 2kr5 s THR 32 Cb -0.06 -2.73 0.40 0.00 1.34 0.00 0.00 72.50 71.45 2kr5 s THR 32 CO 0.08 -0.11 1.52 -0.90 -0.54 0.00 0.00 174.62 174.66 2kr5 n ASP 33 N -0.75 0.00 0.23 3.99 5.68 -1.26 -1.80 116.55 122.64 2kr5 n ASP 33 Ca -0.04 -0.23 0.13 0.00 -0.50 0.00 0.00 54.79 54.14 2kr5 n ASP 33 Cb 0.65 -0.16 0.37 0.00 -1.14 0.00 0.00 41.12 40.84 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 -4.04 -1.12 3.32 -1.95 -3.40 116.42 109.24 2kr5 h ASP 34 Ca 0.00 0.00 -0.48 0.00 0.02 0.00 0.00 57.03 56.57 2kr5 h ASP 34 Cb 0.09 0.00 0.04 0.00 0.22 0.00 0.00 39.33 39.68 2kr5 h ASP 34 CO 0.00 0.07 0.41 -0.44 -1.72 0.00 0.00 179.24 177.56 2kr5 s SER 35 N -6.05 6.30 -0.15 6.45 0.01 -0.75 -4.99 113.70 114.52 2kr5 s SER 35 Ca 0.04 2.05 -0.00 0.00 1.31 0.00 0.00 55.95 59.35 2kr5 s SER 35 Cb 0.07 -2.58 0.03 0.00 0.21 0.00 0.00 66.02 63.76 2kr5 s SER 35 CO 0.63 -0.81 -0.08 0.21 0.41 0.00 0.00 173.24 173.60 2kr5 s ASN 36 N -1.76 2.65 0.13 2.44 3.04 -1.26 -2.75 114.94 117.44 2kr5 s ASN 36 Ca 0.66 -0.54 -0.25 0.00 0.04 0.00 0.00 52.86 52.76 2kr5 s ASN 36 Cb -0.21 -0.95 -0.03 0.00 -1.54 0.00 0.00 41.25 38.52 2kr5 s ASN 36 CO 0.25 -0.14 1.62 -0.26 -3.04 0.00 0.00 177.10 175.53 2kr5 h PHE 37 N 8.12 -0.77 0.00 0.43 0.04 -1.51 0.37 116.94 123.61 2kr5 h PHE 37 Ca -0.28 0.03 -0.06 0.00 2.80 0.00 0.00 57.97 60.46 2kr5 h PHE 37 Cb 1.12 0.35 -0.01 0.00 2.20 0.00 0.00 35.95 39.61 2kr5 h PHE 37 CO 0.47 -0.37 -0.27 0.00 -0.60 0.00 0.00 178.31 177.53 2kr5 h ALA 38 N 0.46 1.14 0.00 2.45 0.00 -1.77 0.45 119.26 121.99 2kr5 h ALA 38 Ca 0.08 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.73 2kr5 h ALA 38 Cb 0.51 -0.04 -0.00 0.00 0.00 0.00 0.00 17.79 18.25 2kr5 h ALA 38 CO -0.30 0.34 -0.20 0.22 0.00 0.00 0.00 179.25 179.31 2kr5 h ASP 39 N 0.00 0.00 1.12 0.00 3.58 -1.52 -3.17 116.42 116.43 2kr5 h ASP 39 Ca -0.00 0.00 -0.11 0.00 0.42 0.00 0.00 57.03 57.34 2kr5 h ASP 39 Cb 0.67 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.70 2kr5 h ASP 39 CO 0.04 0.05 -0.92 -0.03 -2.88 0.00 0.00 179.24 175.49 2kr5 h MET 40 N 0.00 0.00 0.00 0.28 4.05 0.21 -3.48 114.93 115.99 2kr5 h MET 40 Ca -0.00 0.00 0.00 0.00 -0.28 0.00 0.00 59.70 59.42 2kr5 h MET 40 Cb 1.04 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.84 2kr5 h MET 40 CO 0.01 0.32 0.00 0.41 0.23 0.00 0.00 176.91 177.87 2kr5 n GLY 41 N 1.28 1.62 3.59 1.39 0.00 -0.90 -5.07 105.19 107.10 2kr5 n GLY 41 Ca -0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 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 3.43 1.02 -0.61 -1.09 0.10 -4.98 121.20 117.07 2kr5 s ILE 42 Ca 0.00 0.41 -0.17 0.00 -2.23 0.00 0.00 60.65 58.66 2kr5 s ILE 42 Cb 0.00 -3.66 0.23 0.00 -1.58 0.00 0.00 42.46 37.46 2kr5 s ILE 42 CO 0.00 -0.47 1.32 -1.81 -1.23 0.00 0.00 174.94 172.75 2kr5 s ASP 43 N 6.70 2.56 0.36 3.58 1.01 -1.26 -4.41 116.67 125.21 2kr5 s ASP 43 Ca 0.79 0.21 0.05 0.00 0.71 0.00 0.00 52.55 54.31 2kr5 s ASP 43 Cb -0.21 -0.18 0.73 0.00 1.01 0.00 0.00 42.92 44.27 2kr5 s ASP 43 CO 0.31 -3.08 1.97 0.77 0.21 0.00 0.00 175.17 175.36 2kr5 h SER 44 N -1.88 0.67 0.81 0.27 4.64 -1.96 -1.24 113.55 114.85 2kr5 h SER 44 Ca -0.44 -0.00 -0.04 0.00 -0.47 0.00 0.00 61.79 60.84 2kr5 h SER 44 Cb 1.22 -0.15 0.01 0.00 -0.31 0.00 0.00 62.40 63.18 2kr5 h SER 44 CO 0.32 0.44 -0.39 0.25 -0.87 0.00 0.00 176.83 176.58 2kr5 h LEU 45 N 0.77 -0.92 -0.35 5.97 7.12 -1.99 -1.48 115.31 124.43 2kr5 h LEU 45 Ca 0.30 0.03 0.03 0.00 0.13 0.00 0.00 57.88 58.37 2kr5 h LEU 45 Cb 0.20 0.24 -0.03 0.00 -0.53 0.00 0.00 40.66 40.53 2kr5 h LEU 45 CO -0.09 -0.57 0.15 0.28 -0.13 0.00 0.00 178.44 178.08 2kr5 h SER 46 N -1.25 0.21 0.32 1.25 0.02 -1.88 -0.38 113.55 111.84 2kr5 h SER 46 Ca -0.11 0.03 -0.06 0.00 -0.84 0.00 0.00 61.79 60.81 2kr5 h SER 46 Cb 0.83 -0.01 -0.01 0.00 0.14 0.00 0.00 62.40 63.35 2kr5 h SER 46 CO 0.18 0.16 -0.27 0.77 -1.14 0.00 0.00 176.83 176.53 2kr5 h SER 47 N 0.32 0.00 0.38 3.07 4.64 -1.27 -0.93 113.55 119.77 2kr5 h SER 47 Ca 0.15 0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 61.25 2kr5 h SER 47 Cb 0.09 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.18 2kr5 h SER 47 CO -0.13 0.27 -0.97 -0.03 -0.87 0.00 0.00 176.83 175.10 2kr5 h MET 48 N 0.00 0.38 0.01 4.77 -1.53 -0.55 -2.79 114.93 115.22 2kr5 h MET 48 Ca -0.00 -0.43 -0.00 0.00 -3.44 0.00 0.00 59.70 55.83 2kr5 h MET 48 Cb 0.50 0.13 0.00 0.00 -0.55 0.00 0.00 31.60 31.68 2kr5 h MET 48 CO 0.03 1.11 -0.01 0.28 0.14 0.00 0.00 176.91 178.46 2kr5 h VAL 49 N 0.21 1.18 -0.15 -5.77 2.07 -0.26 0.28 116.25 113.81 2kr5 h VAL 49 Ca -0.08 -0.60 0.05 0.00 0.82 0.00 0.00 66.70 66.89 2kr5 h VAL 49 Cb 1.61 1.59 -0.06 0.00 -1.52 0.00 0.00 31.29 32.91 2kr5 h VAL 49 CO 0.16 0.15 -0.23 0.40 0.02 0.00 0.00 177.57 178.08 2kr5 h ILE 50 N -0.27 0.43 -0.84 4.57 2.04 -1.26 0.33 117.51 122.51 2kr5 h ILE 50 Ca -0.00 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.86 2kr5 h ILE 50 Cb 0.26 0.43 -0.04 0.00 -0.74 0.00 0.00 36.82 36.73 2kr5 h ILE 50 CO 0.00 0.00 0.55 1.23 0.00 0.00 0.00 178.15 179.93 2kr5 h GLY 51 N -0.28 1.19 0.97 5.37 0.00 -1.43 -1.70 103.07 107.18 2kr5 h GLY 51 Ca 0.11 -0.45 0.01 0.00 0.00 0.00 0.00 47.33 47.00 2kr5 h GLY 51 CO -0.32 0.44 0.35 0.23 0.00 0.00 0.00 176.54 177.24 2kr5 h SER 52 N 1.14 0.60 0.79 0.19 0.87 -0.25 -2.70 113.55 114.20 2kr5 h SER 52 Ca 0.31 -0.01 -0.00 0.00 -1.23 0.00 0.00 61.79 60.85 2kr5 h SER 52 Cb -0.12 -0.14 -0.00 0.00 -0.44 0.00 0.00 62.40 61.70 2kr5 h SER 52 CO -0.07 0.43 -0.02 0.03 -0.53 0.00 0.00 176.83 176.67 2kr5 h ARG 53 N 0.71 0.00 -0.78 2.24 3.08 0.35 -0.16 114.38 119.82 2kr5 h ARG 53 Ca 0.20 0.00 0.01 0.00 0.07 0.00 0.00 59.98 60.27 2kr5 h ARG 53 Cb -0.05 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 29.96 2kr5 h ARG 53 CO -0.06 0.02 0.52 0.74 -1.07 0.00 0.00 179.97 180.12 2kr5 h PHE 54 N 0.00 0.98 0.00 3.04 0.04 -0.99 -0.45 116.94 119.56 2kr5 h PHE 54 Ca -0.00 0.02 -0.09 0.00 2.80 0.00 0.00 57.97 60.70 2kr5 h PHE 54 Cb 0.42 -0.33 -0.01 0.00 2.20 0.00 0.00 35.95 38.23 2kr5 h PHE 54 CO 0.00 0.61 -0.42 0.00 -0.60 0.00 0.00 178.31 177.90 2kr5 h ARG 55 N 1.05 0.00 0.07 1.51 3.08 -1.06 0.34 114.38 119.37 2kr5 h ARG 55 Ca 0.29 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.34 2kr5 h ARG 55 Cb -0.11 0.00 0.00 0.00 0.08 0.00 0.00 29.97 29.94 2kr5 h ARG 55 CO -0.07 0.42 -0.03 0.93 -1.07 0.00 0.00 179.97 180.15 2kr5 h GLU 56 N 0.00 -0.09 0.06 0.04 5.08 -0.96 -3.29 114.58 115.42 2kr5 h GLU 56 Ca -0.00 0.01 -0.20 0.00 -1.00 0.00 0.00 59.36 58.16 2kr5 h GLU 56 Cb 1.03 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 30.29 2kr5 h GLU 56 CO 0.05 -0.06 -1.06 0.22 -1.00 0.00 0.00 179.01 177.16 2kr5 h ASP 57 N -0.65 0.20 0.94 1.42 3.58 -1.21 -3.37 116.42 117.32 2kr5 h ASP 57 Ca -0.01 -0.79 -0.17 0.00 0.42 0.00 0.00 57.03 56.48 2kr5 h ASP 57 Cb 0.07 -0.06 -0.03 0.00 1.72 0.00 0.00 39.33 41.03 2kr5 h ASP 57 CO 0.02 1.45 -1.14 -0.07 -2.88 0.00 0.00 179.24 176.61 2kr5 h LEU 58 N -0.64 0.00 -0.32 2.28 4.07 -1.53 -3.48 115.31 115.69 2kr5 h LEU 58 Ca -0.25 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.71 2kr5 h LEU 58 Cb 1.47 0.00 0.00 0.00 1.08 0.00 0.00 40.66 43.21 2kr5 h LEU 58 CO -0.03 0.64 0.00 0.61 -1.08 0.00 0.00 178.44 178.59 2kr5 n GLY 59 N 1.36 0.59 3.48 0.83 0.00 0.11 -4.98 105.19 106.58 2kr5 n GLY 59 Ca -0.06 -0.80 -0.43 0.00 0.00 0.00 0.00 46.02 44.73 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 -0.32 4.48 -1.27 0.99 1.43 -0.53 -4.91 118.68 118.55 2kr5 s LEU 60 Ca 0.00 -0.65 -0.15 0.00 -1.03 0.00 0.00 54.13 52.30 2kr5 s LEU 60 Cb 0.00 -2.63 0.12 0.00 0.03 0.00 0.00 46.19 43.71 2kr5 s LEU 60 CO 0.00 -1.12 1.67 -0.67 0.23 0.00 0.00 176.35 176.46 2kr5 n ASP 61 N 6.98 4.98 0.00 2.29 2.03 -1.26 -3.67 116.55 127.90 2kr5 n ASP 61 Ca -0.02 -2.96 0.00 0.00 0.52 0.00 0.00 54.79 52.33 2kr5 n ASP 61 Cb 0.46 -1.63 0.00 0.00 -0.72 0.00 0.00 41.12 39.23 2kr5 n ASP 61 CO 0.00 0.00 0.00 0.18 -1.92 0.00 0.00 177.20 175.46 2kr5 n LEU 62 N 6.43 0.81 0.00 -2.67 4.77 -1.26 -5.09 117.00 120.00 2kr5 n LEU 62 Ca 0.43 0.43 0.00 0.00 -0.03 0.00 0.00 56.01 56.84 2kr5 n LEU 62 Cb 0.43 -0.33 0.00 0.00 -2.33 0.00 0.00 43.42 41.19 2kr5 n LEU 62 CO 0.72 -0.33 0.00 0.61 -1.33 0.00 0.00 177.39 177.07 2kr5 n GLY 63 N 1.54 2.96 0.00 -0.72 0.00 -1.26 -4.97 105.19 102.74 2kr5 n GLY 63 Ca 0.00 -0.67 0.15 0.00 0.00 0.00 0.00 46.02 45.49 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 -0.84 0.35 -0.06 1.61 -0.04 -1.26 -3.00 135.00 131.75 2kr5 n PRO 64 Ca 0.00 0.00 0.10 0.00 -0.04 0.00 0.00 63.50 63.56 2kr5 n PRO 64 Cb 0.00 -1.50 0.12 0.00 -0.04 0.00 0.00 33.50 32.08 2kr5 n PRO 64 CO 0.00 0.00 0.00 -1.91 -0.04 0.00 0.00 175.50 173.55 2kr5 n GLU 65 N -1.32 1.94 -3.27 0.54 2.13 -1.26 -4.90 120.64 114.49 2kr5 n GLU 65 Ca 0.13 -1.83 -0.39 0.00 0.66 0.00 0.00 57.16 55.72 2kr5 n GLU 65 Cb 0.26 -1.40 -0.07 0.00 0.27 0.00 0.00 31.44 30.50 2kr5 n GLU 65 CO 0.00 0.00 0.00 0.12 -0.41 0.00 0.00 177.13 176.84 2kr5 s PHE 66 N -1.50 3.34 -0.03 4.31 5.36 -1.16 -5.06 117.98 123.24 2kr5 s PHE 66 Ca 0.27 0.69 0.00 0.00 -0.96 0.00 0.00 56.93 56.93 2kr5 s PHE 66 Cb 0.17 -2.65 0.03 0.00 -0.34 0.00 0.00 43.02 40.23 2kr5 s PHE 66 CO 0.25 -0.14 0.00 -1.12 -1.46 0.00 0.00 175.22 172.76 2kr5 s SER 67 N 1.26 0.55 0.44 6.13 0.01 -1.26 -4.91 113.70 115.92 2kr5 s SER 67 Ca 0.22 -0.02 0.14 0.00 1.31 0.00 0.00 55.95 57.60 2kr5 s SER 67 Cb -0.15 -0.23 1.04 0.00 0.21 0.00 0.00 66.02 66.89 2kr5 s SER 67 CO 0.09 -0.12 1.99 -0.07 0.41 0.00 0.00 173.24 175.54 2kr5 h LEU 68 N 7.41 0.35 -2.03 2.44 3.38 -1.87 0.22 115.31 125.20 2kr5 h LEU 68 Ca -0.39 0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.59 2kr5 h LEU 68 Cb 1.13 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.82 2kr5 h LEU 68 CO 0.44 0.21 0.08 0.15 0.09 0.00 0.00 178.44 179.41 2kr5 h PHE 69 N 0.39 0.00 0.00 1.13 3.57 -1.85 -0.15 116.94 120.03 2kr5 h PHE 69 Ca 0.26 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.76 2kr5 h PHE 69 Cb 0.52 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.26 2kr5 h PHE 69 CO -0.00 0.00 -0.75 -0.89 -2.23 0.00 0.00 178.31 174.44 2kr5 n ILE 70 N -2.63 0.00 0.69 1.41 5.41 -0.69 -4.84 119.36 118.71 2kr5 n ILE 70 Ca -0.02 0.00 0.11 0.00 1.00 0.00 0.00 62.75 63.84 2kr5 n ILE 70 Cb 0.13 -0.42 0.26 0.00 -0.71 0.00 0.00 39.64 38.90 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 -2.16 2.82 -3.26 4.38 8.00 0.68 -4.65 116.55 122.36 2kr5 n ASP 71 Ca 0.00 -1.90 -0.05 0.00 0.71 0.00 0.00 54.79 53.55 2kr5 n ASP 71 Cb 0.37 -0.18 -0.03 0.00 -0.02 0.00 0.00 41.12 41.26 2kr5 n ASP 71 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kr5 h THR 73 N 5.43 0.00 -2.76 0.00 1.35 -1.83 -3.40 112.91 111.70 2kr5 h THR 73 Ca 0.01 -0.14 -0.02 0.00 -0.55 0.00 0.00 66.41 65.71 2kr5 h THR 73 Cb 1.14 0.00 0.01 0.00 -1.73 0.00 0.00 68.15 67.57 2kr5 h THR 73 CO 0.17 0.00 0.01 0.35 -0.25 0.00 0.00 175.52 175.80 2kr5 n THR 74 N -2.39 0.00 0.11 6.82 -2.24 -1.26 -1.43 114.28 113.90 2kr5 n THR 74 Ca -0.00 -0.07 -0.21 0.00 -2.27 0.00 0.00 64.05 61.50 2kr5 n THR 74 Cb 0.00 -1.65 -0.15 0.00 -2.10 0.00 0.00 70.33 66.43 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 -0.70 1.25 -0.01 2.28 2.07 -1.72 -3.19 116.25 116.23 2kr5 h VAL 75 Ca -0.02 -2.77 -0.03 0.00 0.82 0.00 0.00 66.70 64.70 2kr5 h VAL 75 Cb 0.06 2.93 -0.00 0.00 -1.52 0.00 0.00 31.29 32.76 2kr5 h VAL 75 CO 0.02 0.84 -0.14 -0.09 0.02 0.00 0.00 177.57 178.21 2kr5 h ARG 76 N 0.11 0.01 -0.44 1.57 9.65 -1.86 -1.72 114.38 121.70 2kr5 h ARG 76 Ca -0.24 -0.00 -0.01 0.00 -1.10 0.00 0.00 59.98 58.62 2kr5 h ARG 76 Cb 2.09 -0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 30.65 2kr5 h ARG 76 CO 0.23 0.16 0.22 0.00 2.80 0.00 0.00 179.97 183.38 2kr5 h ALA 77 N 1.84 1.57 -0.03 2.80 0.00 -1.93 0.55 119.26 124.06 2kr5 h ALA 77 Ca 0.00 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.76 2kr5 h ALA 77 Cb 0.26 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 17.87 2kr5 h ALA 77 CO 0.02 0.36 -0.23 1.25 0.00 0.00 0.00 179.25 180.65 2kr5 h LEU 78 N 0.61 0.26 -0.49 0.00 6.46 -1.42 -1.84 115.31 118.89 2kr5 h LEU 78 Ca 0.16 -0.68 0.07 0.00 -0.12 0.00 0.00 57.88 57.31 2kr5 h LEU 78 Cb 0.05 -0.08 -0.06 0.00 -0.73 0.00 0.00 40.66 39.84 2kr5 h LEU 78 CO -0.02 0.90 0.16 0.11 -0.62 0.00 0.00 178.44 178.97 2kr5 h LYS 79 N -0.36 0.32 -0.13 1.25 1.79 -0.96 -2.50 116.57 115.97 2kr5 h LYS 79 Ca -0.02 -0.02 -0.00 0.00 -2.18 0.00 0.00 60.65 58.43 2kr5 h LYS 79 Cb 0.90 -0.07 -0.01 0.00 -1.58 0.00 0.00 32.23 31.48 2kr5 h LYS 79 CO 0.05 0.21 0.07 0.22 -1.08 0.00 0.00 179.45 178.92 2kr5 h ASP 80 N 0.33 0.17 -0.87 0.86 1.82 0.06 -3.12 116.42 115.65 2kr5 h ASP 80 Ca 0.24 -0.08 0.11 0.00 -0.39 0.00 0.00 57.03 56.91 2kr5 h ASP 80 Cb 0.27 -0.04 -0.06 0.00 0.68 0.00 0.00 39.33 40.17 2kr5 h ASP 80 CO -0.26 0.20 0.57 0.15 -1.61 0.00 0.00 179.24 178.29 2kr5 h PHE 81 N 0.12 0.89 -0.03 0.28 3.57 -0.94 0.30 116.94 121.14 2kr5 h PHE 81 Ca 0.05 0.02 0.03 0.00 3.53 0.00 0.00 57.97 61.60 2kr5 h PHE 81 Cb 0.07 -0.29 -0.04 0.00 2.79 0.00 0.00 35.95 38.48 2kr5 h PHE 81 CO -0.04 0.39 -0.22 0.52 -2.23 0.00 0.00 178.31 176.73 2kr5 h MET 82 N 0.81 -0.32 0.18 1.11 2.86 -1.39 -2.89 114.93 115.28 2kr5 h MET 82 Ca 0.41 0.02 -0.30 0.00 -2.06 0.00 0.00 59.70 57.77 2kr5 h MET 82 Cb 0.49 0.07 0.02 0.00 0.06 0.00 0.00 31.60 32.25 2kr5 h MET 82 CO -0.18 -0.22 -1.33 -0.07 1.06 0.00 0.00 176.91 176.17 2kr5 h LEU 83 N -0.34 0.67 0.00 1.22 4.07 -1.55 0.25 115.31 119.65 2kr5 h LEU 83 Ca 0.07 -0.70 0.00 0.00 0.08 0.00 0.00 57.88 57.33 2kr5 h LEU 83 Cb 0.43 -0.22 0.00 0.00 1.08 0.00 0.00 40.66 41.95 2kr5 h LEU 83 CO -0.22 1.54 0.00 0.61 -1.08 0.00 0.00 178.44 179.29 2kr5 n GLY 84 N 1.56 2.63 1.21 0.83 0.00 0.10 -3.74 105.19 107.79 2kr5 n GLY 84 Ca -0.13 -1.68 0.00 0.00 0.00 0.00 0.00 46.02 44.21 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 3.52 -2.52 1.61 7.64 -1.26 -4.46 113.62 118.15 2kr5 n SER 85 Ca 0.00 -1.98 -0.29 0.00 1.01 0.00 0.00 58.87 57.61 2kr5 n SER 85 Cb 0.00 -0.67 -0.03 0.00 -1.01 0.00 0.00 64.21 62.51 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 0.93 4.61 3.58 0.23 0.00 -1.26 -4.93 105.19 108.36 2kr5 n GLY 86 Ca 0.00 -1.96 -0.42 0.00 0.00 0.00 0.00 46.02 43.65 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 -0.02 6.07 0.18 1.61 2.15 -1.26 -4.39 116.67 121.01 2kr5 s ASP 87 Ca 0.56 0.60 0.00 0.00 0.43 0.00 0.00 52.55 54.13 2kr5 s ASP 87 Cb 0.39 -2.54 0.00 0.00 -0.30 0.00 0.00 42.92 40.47 2kr5 s ASP 87 CO -0.24 -1.70 0.00 0.00 -0.17 0.00 0.00 175.17 173.07 2kr5 n ALA 88 N 9.79 0.12 -0.45 3.66 0.00 -1.26 -5.28 120.51 127.08 2kr5 n ALA 88 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.60 2kr5 n ALA 88 Cb 0.49 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.94 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91