#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 1.32 0.42 0.00 0.00 -1.26 -5.03 119.30 114.75 2kr5 s MET 2 Ca 0.00 -0.25 0.24 0.00 0.00 0.00 0.00 55.69 55.69 2kr5 s MET 2 Cb 0.00 -1.24 0.48 0.00 0.00 0.00 0.00 34.83 34.07 2kr5 s MET 2 CO 0.00 -0.09 1.66 0.00 0.00 0.00 0.00 175.02 176.59 2kr5 h ALA 3 N 7.39 1.00 -3.01 4.11 0.00 -2.08 -3.40 119.26 123.27 2kr5 h ALA 3 Ca -0.32 0.00 -0.52 0.00 0.00 0.00 0.00 54.91 54.07 2kr5 h ALA 3 Cb 1.16 0.00 -0.40 0.00 0.00 0.00 0.00 17.79 18.55 2kr5 h ALA 3 CO 0.44 0.00 -0.77 0.21 0.00 0.00 0.00 179.25 179.14 2kr5 s LYS 4 N -3.23 0.36 -0.25 0.00 2.20 -1.26 -5.10 119.74 112.45 2kr5 s LYS 4 Ca 0.07 -0.52 -0.11 0.00 -0.36 0.00 0.00 55.97 55.05 2kr5 s LYS 4 Cb 0.06 -1.66 0.09 0.00 -1.51 0.00 0.00 37.83 34.82 2kr5 s LYS 4 CO 0.65 -0.86 0.58 0.20 -0.36 0.00 0.00 175.35 175.56 2kr5 s GLY 5 N 1.97 -0.57 0.00 5.54 0.00 -1.26 -5.00 107.32 108.00 2kr5 s GLY 5 Ca 0.06 2.09 0.00 0.00 0.00 0.00 0.00 44.72 46.87 2kr5 s GLY 5 CO -0.23 2.50 0.00 -0.62 0.00 0.00 0.00 173.10 174.75 2kr5 n VAL 6 N 4.85 0.00 -0.42 1.40 0.31 -1.26 -5.09 118.33 118.13 2kr5 n VAL 6 Ca -0.16 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.17 2kr5 n VAL 6 Cb 0.54 -0.19 0.00 0.00 -0.91 0.00 0.00 33.84 33.27 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 2.75 -0.85 3.61 2.92 0.00 0.39 -5.01 105.19 109.00 2kr5 n GLY 7 Ca 0.00 -0.64 -0.26 0.00 0.00 0.00 0.00 46.02 45.12 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 3.40 0.82 1.61 -7.23 -1.20 -4.96 120.40 112.84 2kr5 s VAL 8 Ca 0.00 -1.62 -0.10 0.00 -1.81 0.00 0.00 61.98 58.44 2kr5 s VAL 8 Cb 0.00 -2.72 0.12 0.00 0.56 0.00 0.00 36.38 34.35 2kr5 s VAL 8 CO 0.00 -0.15 1.16 -0.55 -0.31 0.00 0.00 175.10 175.25 2kr5 s SER 9 N -3.00 4.10 0.49 4.85 0.15 -1.26 -4.83 113.70 114.20 2kr5 s SER 9 Ca 0.27 0.38 0.24 0.00 0.70 0.00 0.00 55.95 57.54 2kr5 s SER 9 Cb -0.09 -0.75 1.28 0.00 -1.71 0.00 0.00 66.02 64.76 2kr5 s SER 9 CO 0.17 -2.10 2.02 -1.13 1.20 0.00 0.00 173.24 173.40 2kr5 h ASN 10 N -1.06 0.00 -0.19 5.45 -0.73 -2.00 -0.25 115.58 116.79 2kr5 h ASN 10 Ca -0.44 0.00 -0.04 0.00 1.87 0.00 0.00 56.30 57.69 2kr5 h ASN 10 Cb 1.29 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 39.87 2kr5 h ASN 10 CO 0.52 0.16 -0.04 -0.08 -0.37 0.00 0.00 177.43 177.62 2kr5 h GLU 11 N 0.00 0.37 0.00 6.67 4.81 -1.99 0.57 114.58 125.01 2kr5 h GLU 11 Ca -0.00 -0.14 -0.00 0.00 -0.13 0.00 0.00 59.36 59.08 2kr5 h GLU 11 Cb 0.40 -0.02 -0.00 0.00 0.63 0.00 0.00 28.75 29.76 2kr5 h GLU 11 CO 0.02 0.62 -0.02 0.87 -0.73 0.00 0.00 179.01 179.77 2kr5 h LYS 12 N 0.09 0.00 0.00 1.92 1.57 -1.77 -1.44 116.57 116.94 2kr5 h LYS 12 Ca 0.05 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.75 2kr5 h LYS 12 Cb 0.48 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.78 2kr5 h LYS 12 CO 0.02 0.02 -0.39 1.25 -0.57 0.00 0.00 179.45 179.78 2kr5 h LEU 13 N 0.00 0.00 0.00 2.94 5.85 -0.64 -2.59 115.31 120.87 2kr5 h LEU 13 Ca -0.00 0.00 -0.18 0.00 0.84 0.00 0.00 57.88 58.54 2kr5 h LEU 13 Cb 0.71 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.71 2kr5 h LEU 13 CO 0.00 0.39 -1.09 -0.78 -0.34 0.00 0.00 178.44 176.63 2kr5 h ASP 14 N 0.00 0.00 0.92 1.25 1.82 0.00 -3.32 116.42 117.09 2kr5 h ASP 14 Ca -0.00 0.00 -0.21 0.00 -0.39 0.00 0.00 57.03 56.42 2kr5 h ASP 14 Cb 1.01 0.00 -0.02 0.00 0.68 0.00 0.00 39.33 41.00 2kr5 h ASP 14 CO 0.05 0.75 -1.01 0.00 -1.61 0.00 0.00 179.24 177.42 2kr5 h ALA 15 N 1.25 0.35 -0.31 -0.78 0.00 -1.25 -3.30 119.26 115.23 2kr5 h ALA 15 Ca -0.10 -0.89 -0.09 0.00 0.00 0.00 0.00 54.91 53.84 2kr5 h ALA 15 Cb 1.66 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 19.31 2kr5 h ALA 15 CO 0.08 1.18 -0.15 -0.24 0.00 0.00 0.00 179.25 180.12 2kr5 h VAL 16 N 0.01 1.29 -0.65 0.00 3.04 -1.58 -3.05 116.25 115.32 2kr5 h VAL 16 Ca -0.03 -1.25 0.08 0.00 -1.01 0.00 0.00 66.70 64.50 2kr5 h VAL 16 Cb 1.76 1.45 -0.04 0.00 -2.01 0.00 0.00 31.29 32.45 2kr5 h VAL 16 CO 0.14 0.40 0.43 0.24 -1.01 0.00 0.00 177.57 177.77 2kr5 h MET 17 N 0.40 0.53 0.00 4.17 2.07 -1.66 -0.26 114.93 120.19 2kr5 h MET 17 Ca 0.07 -0.03 -0.16 0.00 -2.07 0.00 0.00 59.70 57.51 2kr5 h MET 17 Cb 0.67 -0.12 -0.02 0.00 -1.87 0.00 0.00 31.60 30.26 2kr5 h MET 17 CO 0.04 0.35 -0.85 0.07 1.07 0.00 0.00 176.91 177.59 2kr5 h ARG 18 N 0.55 0.00 -0.14 1.72 0.11 -1.66 0.46 114.38 115.42 2kr5 h ARG 18 Ca 0.29 0.00 -0.15 0.00 0.10 0.00 0.00 59.98 60.22 2kr5 h ARG 18 Cb 0.42 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.49 2kr5 h ARG 18 CO -0.09 0.64 -0.56 0.28 0.10 0.00 0.00 179.97 180.34 2kr5 h VAL 19 N 0.00 1.34 -0.39 0.08 2.07 -1.14 -1.73 116.25 116.48 2kr5 h VAL 19 Ca -0.04 -1.84 -0.10 0.00 0.82 0.00 0.00 66.70 65.54 2kr5 h VAL 19 Cb 1.58 1.84 -0.02 0.00 -1.52 0.00 0.00 31.29 33.17 2kr5 h VAL 19 CO 0.09 0.56 -0.16 0.58 0.02 0.00 0.00 177.57 178.66 2kr5 h VAL 20 N 0.33 1.26 0.00 2.57 2.07 -0.97 -2.72 116.25 118.80 2kr5 h VAL 20 Ca 0.00 -1.22 -0.07 0.00 0.82 0.00 0.00 66.70 66.24 2kr5 h VAL 20 Cb 1.08 1.13 -0.01 0.00 -1.52 0.00 0.00 31.29 31.98 2kr5 h VAL 20 CO 0.10 0.41 -0.33 0.28 0.02 0.00 0.00 177.57 178.05 2kr5 h SER 21 N 0.65 0.00 0.29 0.57 0.02 -0.44 -2.59 113.55 112.04 2kr5 h SER 21 Ca 0.10 0.00 -0.34 0.00 -0.84 0.00 0.00 61.79 60.72 2kr5 h SER 21 Cb 0.63 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.17 2kr5 h SER 21 CO 0.04 0.33 -1.74 -0.33 -1.14 0.00 0.00 176.83 173.99 2kr5 h GLU 22 N 0.00 0.28 0.05 3.45 5.08 -1.15 -2.87 114.58 119.42 2kr5 h GLU 22 Ca -0.00 -0.48 -0.26 0.00 -1.00 0.00 0.00 59.36 57.61 2kr5 h GLU 22 Cb 0.78 0.18 0.02 0.00 0.50 0.00 0.00 28.75 30.23 2kr5 h GLU 22 CO 0.04 1.16 -1.09 0.93 -1.00 0.00 0.00 179.01 179.05 2kr5 h GLU 23 N 0.08 0.53 0.12 2.33 4.39 -1.50 -3.33 114.58 117.19 2kr5 h GLU 23 Ca -0.33 -0.64 -0.16 0.00 0.34 0.00 0.00 59.36 58.57 2kr5 h GLU 23 Cb 2.05 0.20 0.02 0.00 -0.10 0.00 0.00 28.75 30.91 2kr5 h GLU 23 CO 0.14 1.25 -0.72 0.66 -1.16 0.00 0.00 179.01 179.18 2kr5 h SER 24 N 0.27 0.39 0.00 1.42 4.64 -1.62 -3.49 113.55 115.16 2kr5 h SER 24 Ca -0.13 -0.96 0.00 0.00 -0.47 0.00 0.00 61.79 60.24 2kr5 h SER 24 Cb 1.74 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 63.71 2kr5 h SER 24 CO 0.20 1.35 0.00 0.61 -0.87 0.00 0.00 176.83 178.11 2kr5 n GLY 25 N 1.66 0.88 3.76 -0.77 0.00 -1.09 -5.05 105.19 104.59 2kr5 n GLY 25 Ca -0.14 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.49 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 3.62 0.33 -0.61 1.01 -1.22 -5.01 121.20 117.32 2kr5 s ILE 26 Ca 0.00 1.54 -0.29 0.00 0.00 0.00 0.00 60.65 61.91 2kr5 s ILE 26 Cb 0.00 -3.95 -0.10 0.00 0.01 0.00 0.00 42.46 38.42 2kr5 s ILE 26 CO 0.00 0.31 1.28 0.00 0.00 0.00 0.00 174.94 176.53 2kr5 s ALA 27 N -1.27 3.48 0.48 9.38 0.00 -1.26 -4.62 121.76 127.95 2kr5 s ALA 27 Ca 0.47 1.21 0.20 0.00 0.00 0.00 0.00 51.96 53.84 2kr5 s ALA 27 Cb -0.29 -3.46 1.22 0.00 0.00 0.00 0.00 23.12 20.60 2kr5 s ALA 27 CO 0.37 -0.58 1.98 1.25 0.00 0.00 0.00 175.76 178.78 2kr5 h LEU 28 N 3.42 0.18 0.00 0.00 5.85 -1.93 0.16 115.31 122.99 2kr5 h LEU 28 Ca -0.49 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.24 2kr5 h LEU 28 Cb 1.22 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 42.23 2kr5 h LEU 28 CO 0.66 0.10 0.00 -0.62 -0.34 0.00 0.00 178.44 178.24 2kr5 n GLU 29 N -4.43 0.16 0.00 1.25 1.02 -1.26 -2.37 120.64 115.00 2kr5 n GLU 29 Ca 0.11 0.04 0.07 0.00 -0.02 0.00 0.00 57.16 57.36 2kr5 n GLU 29 Cb 0.52 -1.50 -0.01 0.00 -0.02 0.00 0.00 31.44 30.43 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 -1.41 1.89 -2.35 3.49 1.02 0.52 -4.89 120.64 118.91 2kr5 n GLU 30 Ca 0.09 -0.65 -0.39 0.00 -0.02 0.00 0.00 57.16 56.20 2kr5 n GLU 30 Cb 0.27 -1.21 -0.03 0.00 -0.02 0.00 0.00 31.44 30.45 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 -2.02 3.25 0.35 -4.62 2.96 -0.99 -4.95 118.68 112.66 2kr5 s LEU 31 Ca 0.11 -0.38 0.09 0.00 -0.22 0.00 0.00 54.13 53.72 2kr5 s LEU 31 Cb 0.11 -2.55 -0.06 0.00 0.50 0.00 0.00 46.19 44.19 2kr5 s LEU 31 CO 0.39 -2.04 0.01 0.42 -1.32 0.00 0.00 176.35 173.80 2kr5 s THR 32 N 7.07 2.50 -1.63 3.68 -4.23 -1.26 -5.01 115.64 116.76 2kr5 s THR 32 Ca 0.50 -1.99 0.19 0.00 -1.18 0.00 0.00 61.69 59.21 2kr5 s THR 32 Cb -0.08 -2.80 0.42 0.00 1.34 0.00 0.00 72.50 71.38 2kr5 s THR 32 CO 0.11 -0.17 1.59 -0.90 -0.54 0.00 0.00 174.62 174.71 2kr5 n ASP 33 N -0.95 0.00 0.21 3.99 5.75 -1.26 -2.08 116.55 122.21 2kr5 n ASP 33 Ca -0.04 -0.21 0.10 0.00 -0.01 0.00 0.00 54.79 54.63 2kr5 n ASP 33 Cb 0.63 -0.18 0.35 0.00 -1.03 0.00 0.00 41.12 40.88 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 -4.18 -1.12 3.32 -1.96 -3.40 116.42 109.08 2kr5 h ASP 34 Ca 0.00 0.00 -0.49 0.00 0.02 0.00 0.00 57.03 56.56 2kr5 h ASP 34 Cb 0.12 0.00 0.06 0.00 0.22 0.00 0.00 39.33 39.73 2kr5 h ASP 34 CO 0.00 0.20 0.38 -0.44 -1.72 0.00 0.00 179.24 177.66 2kr5 s SER 35 N -6.17 5.85 -0.08 6.45 0.01 -0.88 -4.97 113.70 113.90 2kr5 s SER 35 Ca 0.03 1.84 0.02 0.00 1.31 0.00 0.00 55.95 59.15 2kr5 s SER 35 Cb 0.08 -2.54 0.02 0.00 0.21 0.00 0.00 66.02 63.79 2kr5 s SER 35 CO 0.65 -1.12 -0.12 0.21 0.41 0.00 0.00 173.24 173.27 2kr5 s ASN 36 N -2.66 1.95 0.11 2.44 3.84 -1.26 -2.57 114.94 116.79 2kr5 s ASN 36 Ca 0.64 -0.32 -0.26 0.00 0.21 0.00 0.00 52.86 53.13 2kr5 s ASN 36 Cb -0.16 -0.87 -0.09 0.00 -0.55 0.00 0.00 41.25 39.58 2kr5 s ASN 36 CO 0.35 0.00 1.66 -0.26 -2.79 0.00 0.00 177.10 176.06 2kr5 h PHE 37 N 7.25 -0.53 -0.00 0.43 0.04 -0.72 0.12 116.94 123.53 2kr5 h PHE 37 Ca -0.31 0.01 -0.11 0.00 2.80 0.00 0.00 57.97 60.36 2kr5 h PHE 37 Cb 1.18 0.22 -0.02 0.00 2.20 0.00 0.00 35.95 39.53 2kr5 h PHE 37 CO 0.48 -0.29 -0.52 0.00 -0.60 0.00 0.00 178.31 177.38 2kr5 h ALA 38 N 0.42 1.13 -0.02 2.45 0.00 -1.75 -1.06 119.26 120.43 2kr5 h ALA 38 Ca 0.03 -0.48 -0.10 0.00 0.00 0.00 0.00 54.91 54.35 2kr5 h ALA 38 Cb 0.40 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.10 2kr5 h ALA 38 CO -0.11 0.66 -0.48 0.22 0.00 0.00 0.00 179.25 179.54 2kr5 h ASP 39 N 0.00 0.05 1.18 0.00 3.58 -1.80 -2.84 116.42 116.59 2kr5 h ASP 39 Ca -0.01 -0.02 -0.05 0.00 0.42 0.00 0.00 57.03 57.37 2kr5 h ASP 39 Cb 0.93 -0.01 -0.01 0.00 1.72 0.00 0.00 39.33 41.96 2kr5 h ASP 39 CO 0.07 0.52 -0.24 -0.03 -2.88 0.00 0.00 179.24 176.68 2kr5 h MET 40 N 0.04 0.00 0.00 0.28 4.05 -0.12 -3.46 114.93 115.72 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 0.86 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 31.66 2kr5 h MET 40 CO 0.06 0.24 0.00 0.41 0.23 0.00 0.00 176.91 177.85 2kr5 n GLY 41 N 0.48 1.30 3.62 1.39 0.00 -1.07 -5.07 105.19 105.84 2kr5 n GLY 41 Ca 0.01 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.60 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 4.10 0.18 -0.61 -1.09 -0.46 -5.02 121.20 116.31 2kr5 s ILE 42 Ca 0.00 1.20 0.01 0.00 -2.23 0.00 0.00 60.65 59.64 2kr5 s ILE 42 Cb 0.00 -4.23 0.03 0.00 -1.58 0.00 0.00 42.46 36.69 2kr5 s ILE 42 CO 0.00 -0.61 0.25 -0.67 -1.23 0.00 0.00 174.94 172.69 2kr5 n ASP 43 N 7.94 0.50 0.15 3.58 -0.08 -1.26 -4.32 116.55 123.05 2kr5 n ASP 43 Ca 0.15 -1.38 0.01 0.00 -1.51 0.00 0.00 54.79 52.05 2kr5 n ASP 43 Cb 0.47 -0.15 0.30 0.00 2.34 0.00 0.00 41.12 44.08 2kr5 n ASP 43 CO 0.00 0.00 0.00 -1.28 0.12 0.00 0.00 177.20 176.04 2kr5 h SER 44 N -0.06 0.08 0.57 1.67 0.87 -1.95 -2.49 113.55 112.24 2kr5 h SER 44 Ca -0.08 -0.03 -0.02 0.00 -1.23 0.00 0.00 61.79 60.42 2kr5 h SER 44 Cb 0.35 -0.02 -0.02 0.00 -0.44 0.00 0.00 62.40 62.27 2kr5 h SER 44 CO 0.11 0.48 -0.50 0.25 -0.53 0.00 0.00 176.83 176.63 2kr5 h LEU 45 N 0.07 -1.35 -0.57 2.23 7.12 -2.00 0.24 115.31 121.06 2kr5 h LEU 45 Ca 0.01 0.10 -0.09 0.00 0.13 0.00 0.00 57.88 58.03 2kr5 h LEU 45 Cb 0.74 0.44 -0.02 0.00 -0.53 0.00 0.00 40.66 41.28 2kr5 h LEU 45 CO 0.05 -0.69 0.02 -1.28 -0.13 0.00 0.00 178.44 176.41 2kr5 h SER 46 N -1.05 0.97 -0.79 1.25 0.87 -1.95 -2.32 113.55 110.53 2kr5 h SER 46 Ca -0.07 -0.30 0.08 0.00 -1.23 0.00 0.00 61.79 60.27 2kr5 h SER 46 Cb 0.90 -0.26 -0.05 0.00 -0.44 0.00 0.00 62.40 62.54 2kr5 h SER 46 CO -0.03 1.03 0.51 0.28 -0.53 0.00 0.00 176.83 178.10 2kr5 h SER 47 N 0.88 0.69 -0.09 6.23 0.02 -1.22 0.13 113.55 120.19 2kr5 h SER 47 Ca 0.16 0.01 -0.14 0.00 -0.84 0.00 0.00 61.79 60.98 2kr5 h SER 47 Cb 0.52 -0.14 0.01 0.00 0.14 0.00 0.00 62.40 62.93 2kr5 h SER 47 CO 0.03 0.43 -0.50 -0.03 -1.14 0.00 0.00 176.83 175.62 2kr5 h MET 48 N 0.78 0.50 -0.59 3.45 -1.53 -0.72 -3.02 114.93 113.80 2kr5 h MET 48 Ca 0.35 -0.41 -0.02 0.00 -3.44 0.00 0.00 59.70 56.18 2kr5 h MET 48 Cb 0.35 0.09 -0.03 0.00 -0.55 0.00 0.00 31.60 31.46 2kr5 h MET 48 CO -0.13 1.05 0.29 0.28 0.14 0.00 0.00 176.91 178.54 2kr5 h VAL 49 N 0.08 1.21 -0.10 -5.77 2.07 -0.72 0.22 116.25 113.24 2kr5 h VAL 49 Ca -0.04 -0.58 0.04 0.00 0.82 0.00 0.00 66.70 66.95 2kr5 h VAL 49 Cb 1.15 0.50 -0.05 0.00 -1.52 0.00 0.00 31.29 31.37 2kr5 h VAL 49 CO 0.10 0.24 -0.20 0.40 0.02 0.00 0.00 177.57 178.13 2kr5 h ILE 50 N 0.81 0.50 -0.18 4.57 2.04 -0.84 0.62 117.51 125.03 2kr5 h ILE 50 Ca 0.20 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.06 2kr5 h ILE 50 Cb 0.11 0.50 -0.01 0.00 -0.74 0.00 0.00 36.82 36.68 2kr5 h ILE 50 CO -0.03 0.00 0.07 1.23 0.00 0.00 0.00 178.15 179.43 2kr5 h GLY 51 N -0.27 0.26 0.87 5.37 0.00 -1.30 -0.98 103.07 107.02 2kr5 h GLY 51 Ca 0.09 -0.11 -0.03 0.00 0.00 0.00 0.00 47.33 47.28 2kr5 h GLY 51 CO -0.26 0.10 0.05 1.76 0.00 0.00 0.00 176.54 178.20 2kr5 h SER 52 N 0.25 0.39 0.31 0.19 0.02 -0.01 -2.79 113.55 111.91 2kr5 h SER 52 Ca 0.06 -0.24 -0.05 0.00 -0.84 0.00 0.00 61.79 60.72 2kr5 h SER 52 Cb 0.05 -0.10 -0.01 0.00 0.14 0.00 0.00 62.40 62.48 2kr5 h SER 52 CO -0.01 0.54 -0.22 0.03 -1.14 0.00 0.00 176.83 176.03 2kr5 h ARG 53 N 0.23 0.00 -0.96 3.45 3.08 -0.08 0.03 114.38 120.13 2kr5 h ARG 53 Ca 0.08 0.00 0.06 0.00 0.07 0.00 0.00 59.98 60.19 2kr5 h ARG 53 Cb 0.30 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.29 2kr5 h ARG 53 CO 0.00 0.22 0.62 0.74 -1.07 0.00 0.00 179.97 180.48 2kr5 h PHE 54 N 0.00 1.14 0.08 3.04 0.04 -0.95 0.34 116.94 120.64 2kr5 h PHE 54 Ca -0.00 0.03 -0.25 0.00 2.80 0.00 0.00 57.97 60.54 2kr5 h PHE 54 Cb 0.43 -0.38 -0.01 0.00 2.20 0.00 0.00 35.95 38.20 2kr5 h PHE 54 CO 0.00 0.61 -1.17 0.00 -0.60 0.00 0.00 178.31 177.15 2kr5 h ARG 55 N 1.13 0.17 0.01 1.51 3.08 -0.88 0.39 114.38 119.79 2kr5 h ARG 55 Ca 0.41 -0.30 -0.00 0.00 0.07 0.00 0.00 59.98 60.16 2kr5 h ARG 55 Cb 0.14 0.11 0.00 0.00 0.08 0.00 0.00 29.97 30.30 2kr5 h ARG 55 CO -0.15 1.14 -0.00 0.93 -1.07 0.00 0.00 179.97 180.81 2kr5 h GLU 56 N 0.05 -0.01 0.02 0.04 5.08 -0.79 -3.13 114.58 115.84 2kr5 h GLU 56 Ca -0.09 0.00 -0.25 0.00 -1.00 0.00 0.00 59.36 58.02 2kr5 h GLU 56 Cb 1.90 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 31.12 2kr5 h GLU 56 CO 0.18 0.80 -1.35 -0.44 -1.00 0.00 0.00 179.01 177.20 2kr5 h ASP 57 N -0.97 0.06 0.63 1.42 5.19 -0.49 -3.39 116.42 118.86 2kr5 h ASP 57 Ca -0.00 -0.57 0.00 0.00 -0.62 0.00 0.00 57.03 55.84 2kr5 h ASP 57 Cb 0.81 -0.02 0.00 0.00 0.18 0.00 0.00 39.33 40.30 2kr5 h ASP 57 CO 0.00 1.54 -0.70 0.18 -3.12 0.00 0.00 179.24 177.14 2kr5 n LEU 58 N -4.31 0.62 -1.43 1.55 4.32 -0.87 -4.96 117.00 111.91 2kr5 n LEU 58 Ca -0.32 0.08 -0.11 0.00 -0.02 0.00 0.00 56.01 55.65 2kr5 n LEU 58 Cb 0.73 -0.18 0.01 0.00 -1.62 0.00 0.00 43.42 42.36 2kr5 n LEU 58 CO 0.22 0.03 -0.05 0.61 -1.22 0.00 0.00 177.39 176.98 2kr5 n GLY 59 N 1.40 0.03 3.59 -0.72 0.00 0.11 -4.94 105.19 104.66 2kr5 n GLY 59 Ca 0.04 -0.38 -0.41 0.00 0.00 0.00 0.00 46.02 45.26 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 -3.30 4.18 -1.17 0.99 1.43 0.51 -4.91 118.68 116.41 2kr5 s LEU 60 Ca 0.09 0.34 -0.10 0.00 -1.03 0.00 0.00 54.13 53.43 2kr5 s LEU 60 Cb -0.04 -2.79 0.23 0.00 0.03 0.00 0.00 46.19 43.62 2kr5 s LEU 60 CO 0.11 -0.50 1.37 -0.90 0.23 0.00 0.00 176.35 176.65 2kr5 n ASP 61 N 5.91 5.49 0.16 2.29 5.75 -1.26 -3.71 116.55 131.17 2kr5 n ASP 61 Ca -0.01 -3.07 0.03 0.00 -0.01 0.00 0.00 54.79 51.72 2kr5 n ASP 61 Cb 0.49 -1.45 0.22 0.00 -1.03 0.00 0.00 41.12 39.35 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 7.74 0.00 0.00 -2.12 3.38 -1.94 -3.49 115.31 118.88 2kr5 h LEU 62 Ca 0.26 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.23 2kr5 h LEU 62 Cb 0.81 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.56 2kr5 h LEU 62 CO 1.21 0.50 0.00 0.61 0.09 0.00 0.00 178.44 180.84 2kr5 n GLY 63 N 0.49 2.83 0.09 0.83 0.00 -1.26 -4.87 105.19 103.30 2kr5 n GLY 63 Ca -0.00 -1.75 0.13 0.00 0.00 0.00 0.00 46.02 44.40 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 -1.98 0.39 -2.61 1.61 -0.04 -1.26 -4.28 135.00 126.83 2kr5 n PRO 64 Ca 0.00 -0.18 -0.11 0.00 -0.04 0.00 0.00 63.50 63.17 2kr5 n PRO 64 Cb 0.00 -1.50 0.03 0.00 -0.04 0.00 0.00 33.50 31.99 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 -1.14 1.99 -4.43 0.54 2.13 -1.26 -5.05 120.64 113.41 2kr5 n GLU 65 Ca 0.10 -3.64 -0.34 0.00 0.66 0.00 0.00 57.16 53.94 2kr5 n GLU 65 Cb 0.32 -1.64 -0.12 0.00 0.27 0.00 0.00 31.44 30.26 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 -3.47 3.00 -0.03 4.31 5.36 -1.26 -5.10 117.98 120.80 2kr5 s PHE 66 Ca 0.33 -0.33 -0.01 0.00 -0.96 0.00 0.00 56.93 55.96 2kr5 s PHE 66 Cb 0.40 -1.95 0.03 0.00 -0.34 0.00 0.00 43.02 41.16 2kr5 s PHE 66 CO -0.02 -0.05 0.05 0.45 -1.46 0.00 0.00 175.22 174.18 2kr5 s SER 67 N 0.37 0.03 0.30 6.13 0.15 -1.26 -4.82 113.70 114.59 2kr5 s SER 67 Ca -0.05 0.09 -0.01 0.00 0.70 0.00 0.00 55.95 56.67 2kr5 s SER 67 Cb -0.14 -0.01 0.46 0.00 -1.71 0.00 0.00 66.02 64.62 2kr5 s SER 67 CO 0.03 -0.12 1.96 -0.07 1.20 0.00 0.00 173.24 176.24 2kr5 h LEU 68 N 7.16 0.90 -0.72 3.45 3.38 -1.88 -1.45 115.31 126.16 2kr5 h LEU 68 Ca -0.43 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 57.50 2kr5 h LEU 68 Cb 1.13 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.66 2kr5 h LEU 68 CO 0.47 0.68 0.00 0.33 0.09 0.00 0.00 178.44 180.01 2kr5 n PHE 69 N -4.40 0.37 0.00 1.13 7.35 -1.26 -0.41 117.46 120.24 2kr5 n PHE 69 Ca 0.08 0.19 0.00 0.00 -0.76 0.00 0.00 57.45 56.96 2kr5 n PHE 69 Cb 0.05 -0.81 0.00 0.00 0.35 0.00 0.00 39.48 39.07 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 -1.88 0.00 -0.19 -2.13 5.41 -0.96 -4.83 119.36 114.78 2kr5 n ILE 70 Ca -0.01 0.00 0.04 0.00 1.00 0.00 0.00 62.75 63.78 2kr5 n ILE 70 Cb 0.02 -0.54 0.10 0.00 -0.71 0.00 0.00 39.64 38.51 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 -2.42 2.60 -3.34 4.38 2.03 -0.59 -4.85 116.55 114.36 2kr5 n ASP 71 Ca 0.00 -2.10 -0.12 0.00 0.52 0.00 0.00 54.79 53.09 2kr5 n ASP 71 Cb 0.49 -0.17 -0.07 0.00 -0.72 0.00 0.00 41.12 40.65 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 5.34 1.49 -2.65 0.00 -2.24 -1.26 -4.41 114.28 110.54 2kr5 n THR 73 Ca -0.00 0.05 -0.17 0.00 -2.27 0.00 0.00 64.05 61.66 2kr5 n THR 73 Cb 0.48 -2.17 0.08 0.00 -2.10 0.00 0.00 70.33 66.62 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 -4.49 0.00 0.06 4.28 -2.24 -1.26 -0.02 114.28 110.60 2kr5 n THR 74 Ca -0.24 -1.25 -0.20 0.00 -2.27 0.00 0.00 64.05 60.09 2kr5 n THR 74 Cb 0.53 -0.92 -0.14 0.00 -2.10 0.00 0.00 70.33 67.71 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 -0.39 1.45 0.00 2.28 2.07 -1.72 -3.21 116.25 116.74 2kr5 h VAL 75 Ca -0.24 -2.47 -0.02 0.00 0.82 0.00 0.00 66.70 64.79 2kr5 h VAL 75 Cb 0.92 3.05 -0.00 0.00 -1.52 0.00 0.00 31.29 33.74 2kr5 h VAL 75 CO 0.27 0.71 -0.09 -0.09 0.02 0.00 0.00 177.57 178.40 2kr5 h ARG 76 N -0.21 0.00 -0.26 1.57 9.65 -1.86 -0.88 114.38 122.39 2kr5 h ARG 76 Ca -0.15 0.00 -0.03 0.00 -1.10 0.00 0.00 59.98 58.70 2kr5 h ARG 76 Cb 1.67 0.00 -0.01 0.00 -1.39 0.00 0.00 29.97 30.24 2kr5 h ARG 76 CO 0.17 0.09 0.04 0.00 2.80 0.00 0.00 179.97 183.06 2kr5 h ALA 77 N 1.91 1.59 0.01 2.80 0.00 -1.93 0.14 119.26 123.79 2kr5 h ALA 77 Ca -0.00 -0.13 -0.00 0.00 0.00 0.00 0.00 54.91 54.78 2kr5 h ALA 77 Cb 0.22 -0.11 0.00 0.00 0.00 0.00 0.00 17.79 17.90 2kr5 h ALA 77 CO 0.01 0.31 -0.00 1.25 0.00 0.00 0.00 179.25 180.81 2kr5 h LEU 78 N 0.37 -0.01 -0.34 0.00 6.46 -1.26 -2.52 115.31 118.00 2kr5 h LEU 78 Ca 0.09 -0.73 0.08 0.00 -0.12 0.00 0.00 57.88 57.19 2kr5 h LEU 78 Cb 0.19 0.00 -0.08 0.00 -0.73 0.00 0.00 40.66 40.04 2kr5 h LEU 78 CO 0.00 0.74 -0.23 0.11 -0.62 0.00 0.00 178.44 178.44 2kr5 h LYS 79 N -0.78 -0.18 -0.78 1.25 1.79 -1.12 -1.70 116.57 115.05 2kr5 h LYS 79 Ca -0.00 0.01 -0.05 0.00 -2.18 0.00 0.00 60.65 58.44 2kr5 h LYS 79 Cb 0.74 0.04 -0.03 0.00 -1.58 0.00 0.00 32.23 31.40 2kr5 h LYS 79 CO 0.00 -0.12 0.31 0.22 -1.08 0.00 0.00 179.45 178.78 2kr5 h ASP 80 N -0.19 1.07 -0.33 0.86 3.58 -0.82 -2.93 116.42 117.67 2kr5 h ASP 80 Ca 0.17 -0.17 -0.04 0.00 0.42 0.00 0.00 57.03 57.42 2kr5 h ASP 80 Cb 0.46 -0.28 -0.02 0.00 1.72 0.00 0.00 39.33 41.21 2kr5 h ASP 80 CO -0.46 0.95 0.08 0.15 -2.88 0.00 0.00 179.24 177.09 2kr5 h PHE 81 N 1.13 0.63 -0.78 0.28 3.57 -0.87 0.20 116.94 121.11 2kr5 h PHE 81 Ca 0.26 -0.05 -0.03 0.00 3.53 0.00 0.00 57.97 61.68 2kr5 h PHE 81 Cb 0.21 -0.19 -0.04 0.00 2.79 0.00 0.00 35.95 38.73 2kr5 h PHE 81 CO 0.02 0.55 0.37 0.52 -2.23 0.00 0.00 178.31 177.55 2kr5 h MET 82 N 0.60 1.12 0.12 1.11 2.86 -1.18 -2.13 114.93 117.43 2kr5 h MET 82 Ca 0.14 -0.16 -0.28 0.00 -2.06 0.00 0.00 59.70 57.34 2kr5 h MET 82 Cb 0.26 -0.20 0.00 0.00 0.06 0.00 0.00 31.60 31.71 2kr5 h MET 82 CO -0.00 0.86 -1.29 -0.07 1.06 0.00 0.00 176.91 177.47 2kr5 h LEU 83 N 1.11 0.39 0.00 1.22 4.07 -1.53 0.11 115.31 120.69 2kr5 h LEU 83 Ca 0.27 -0.44 0.00 0.00 0.08 0.00 0.00 57.88 57.79 2kr5 h LEU 83 Cb 0.11 -0.13 0.00 0.00 1.08 0.00 0.00 40.66 41.72 2kr5 h LEU 83 CO -0.03 1.35 0.00 0.61 -1.08 0.00 0.00 178.44 179.29 2kr5 n GLY 84 N 1.55 2.06 2.57 0.83 0.00 0.68 -3.80 105.19 109.08 2kr5 n GLY 84 Ca -0.10 -0.45 -0.15 0.00 0.00 0.00 0.00 46.02 45.33 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 4.20 -1.98 0.00 1.61 7.64 -1.26 -4.76 113.62 119.07 2kr5 n SER 85 Ca 0.00 -2.77 0.00 0.00 1.01 0.00 0.00 58.87 57.11 2kr5 n SER 85 Cb 0.00 0.73 0.00 0.00 -1.01 0.00 0.00 64.21 63.93 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 2.53 5.50 0.22 0.23 0.00 -1.26 -5.02 105.19 107.39 2kr5 n GLY 86 Ca 0.21 -1.46 -0.05 0.00 0.00 0.00 0.00 46.02 44.72 2kr5 n GLY 86 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 2kr5 h ASP 87 N 0.00 0.47 0.00 1.61 5.19 -2.00 -3.46 116.42 118.23 2kr5 h ASP 87 Ca 0.00 -0.19 0.00 0.00 -0.62 0.00 0.00 57.03 56.22 2kr5 h ASP 87 Cb 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 39.33 39.38 2kr5 h ASP 87 CO 0.00 0.80 0.00 0.00 -3.12 0.00 0.00 179.24 176.92 2kr5 n ALA 88 N -2.49 0.00 0.00 3.45 0.00 -1.26 -5.25 120.51 114.96 2kr5 n ALA 88 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.43 2kr5 n ALA 88 Cb 0.48 -0.43 0.00 0.00 0.00 0.00 0.00 19.45 19.50 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91