#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 4.59 -0.12 0.00 0.00 -1.26 -5.03 119.30 117.48 2kr5 s MET 2 Ca 0.00 1.52 -0.07 0.00 0.00 0.00 0.00 55.69 57.14 2kr5 s MET 2 Cb 0.00 -3.39 0.04 0.00 0.00 0.00 0.00 34.83 31.48 2kr5 s MET 2 CO 0.00 0.01 0.28 0.00 0.00 0.00 0.00 175.02 175.32 2kr5 s ALA 3 N 0.56 -0.68 -0.05 3.16 0.00 -1.26 -5.16 121.76 118.33 2kr5 s ALA 3 Ca 0.51 1.06 -0.02 0.00 0.00 0.00 0.00 51.96 53.51 2kr5 s ALA 3 Cb -0.24 -0.66 0.03 0.00 0.00 0.00 0.00 23.12 22.25 2kr5 s ALA 3 CO 0.30 -0.20 0.11 0.21 0.00 0.00 0.00 175.76 176.18 2kr5 s LYS 4 N 1.06 0.07 0.00 0.00 2.20 -1.26 -4.96 119.74 116.85 2kr5 s LYS 4 Ca -0.07 0.29 0.00 0.00 -0.36 0.00 0.00 55.97 55.82 2kr5 s LYS 4 Cb -0.08 -0.15 0.00 0.00 -1.51 0.00 0.00 37.83 36.09 2kr5 s LYS 4 CO -0.08 -0.14 0.00 0.41 -0.36 0.00 0.00 175.35 175.19 2kr5 n GLY 5 N 3.96 -0.12 0.32 5.54 0.00 -1.26 -4.78 105.19 108.85 2kr5 n GLY 5 Ca -0.24 -0.32 -0.12 0.00 0.00 0.00 0.00 46.02 45.34 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 -0.18 1.61 2.07 -1.67 -3.47 116.25 114.61 2kr5 h VAL 6 Ca 0.00 -0.22 0.00 0.00 0.82 0.00 0.00 66.70 67.30 2kr5 h VAL 6 Cb 0.24 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.01 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 -0.58 0.16 3.59 2.17 0.00 0.98 -5.01 105.19 106.50 2kr5 n GLY 7 Ca -0.10 -0.66 -0.25 0.00 0.00 0.00 0.00 46.02 45.02 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 -0.03 3.23 0.68 1.61 -7.23 -1.23 -4.96 120.40 112.47 2kr5 s VAL 8 Ca 0.00 -1.85 -0.01 0.00 -1.81 0.00 0.00 61.98 58.31 2kr5 s VAL 8 Cb 0.00 -2.67 0.10 0.00 0.56 0.00 0.00 36.38 34.37 2kr5 s VAL 8 CO 0.00 -0.26 0.95 -0.55 -0.31 0.00 0.00 175.10 174.93 2kr5 s SER 9 N -3.28 4.59 0.52 4.85 0.15 -1.26 -4.78 113.70 114.50 2kr5 s SER 9 Ca 0.28 -0.19 0.29 0.00 0.70 0.00 0.00 55.95 57.03 2kr5 s SER 9 Cb -0.07 -0.33 1.39 0.00 -1.71 0.00 0.00 66.02 65.30 2kr5 s SER 9 CO 0.17 -1.68 2.02 0.78 1.20 0.00 0.00 173.24 175.73 2kr5 h ASN 10 N -0.41 0.00 -0.30 5.45 4.21 -2.00 -1.19 115.58 121.34 2kr5 h ASN 10 Ca -0.39 0.00 0.02 0.00 1.21 0.00 0.00 56.30 57.14 2kr5 h ASN 10 Cb 1.28 0.00 -0.02 0.00 -1.12 0.00 0.00 38.32 38.45 2kr5 h ASN 10 CO 0.45 0.12 0.15 -0.08 -1.29 0.00 0.00 177.43 176.78 2kr5 h GLU 11 N 0.00 0.31 0.00 0.81 4.81 -1.98 0.16 114.58 118.69 2kr5 h GLU 11 Ca -0.00 -0.02 -0.06 0.00 -0.13 0.00 0.00 59.36 59.15 2kr5 h GLU 11 Cb 0.44 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.74 2kr5 h GLU 11 CO 0.02 0.21 -0.31 -0.22 -0.73 0.00 0.00 179.01 177.97 2kr5 h LYS 12 N 0.32 0.00 0.00 1.92 1.63 -1.61 -1.25 116.57 117.58 2kr5 h LYS 12 Ca 0.12 0.00 -0.12 0.00 -0.85 0.00 0.00 60.65 59.80 2kr5 h LYS 12 Cb 0.03 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 31.64 2kr5 h LYS 12 CO -0.08 0.31 -0.56 1.25 -3.45 0.00 0.00 179.45 176.92 2kr5 h LEU 13 N 0.00 0.00 -0.60 5.20 5.85 -0.88 -1.57 115.31 123.31 2kr5 h LEU 13 Ca -0.00 0.00 -0.06 0.00 0.84 0.00 0.00 57.88 58.65 2kr5 h LEU 13 Cb 0.82 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.84 2kr5 h LEU 13 CO 0.04 0.56 -0.31 -0.78 -0.34 0.00 0.00 178.44 177.61 2kr5 h ASP 14 N 0.00 0.00 0.36 1.25 3.58 0.44 -3.00 116.42 119.05 2kr5 h ASP 14 Ca -0.01 0.00 -0.32 0.00 0.42 0.00 0.00 57.03 57.12 2kr5 h ASP 14 Cb 1.04 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 42.09 2kr5 h ASP 14 CO 0.07 0.31 -1.64 0.00 -2.88 0.00 0.00 179.24 175.11 2kr5 h ALA 15 N 1.69 0.28 -0.20 -0.78 0.00 -1.12 -3.38 119.26 115.75 2kr5 h ALA 15 Ca -0.00 -1.16 -0.10 0.00 0.00 0.00 0.00 54.91 53.64 2kr5 h ALA 15 Cb 1.01 0.37 -0.00 0.00 0.00 0.00 0.00 17.79 19.17 2kr5 h ALA 15 CO 0.04 1.14 -0.28 -0.24 0.00 0.00 0.00 179.25 179.91 2kr5 h VAL 16 N 0.08 1.33 -0.26 0.00 3.04 -1.28 -3.16 116.25 116.00 2kr5 h VAL 16 Ca -0.29 -1.49 0.00 0.00 -1.01 0.00 0.00 66.70 63.92 2kr5 h VAL 16 Cb 2.04 1.82 -0.01 0.00 -2.01 0.00 0.00 31.29 33.13 2kr5 h VAL 16 CO 0.16 0.46 0.17 0.24 -1.01 0.00 0.00 177.57 177.58 2kr5 h MET 17 N 0.21 0.34 0.00 4.17 2.07 -1.70 -0.37 114.93 119.65 2kr5 h MET 17 Ca 0.02 -0.02 0.00 0.00 -2.07 0.00 0.00 59.70 57.63 2kr5 h MET 17 Cb 0.85 -0.08 0.00 0.00 -1.87 0.00 0.00 31.60 30.51 2kr5 h MET 17 CO 0.07 0.23 -0.39 0.07 1.07 0.00 0.00 176.91 177.95 2kr5 h ARG 18 N 0.35 0.00 0.07 1.72 0.11 -1.72 -0.30 114.38 114.61 2kr5 h ARG 18 Ca 0.09 0.00 -0.25 0.00 0.10 0.00 0.00 59.98 59.93 2kr5 h ARG 18 Cb -0.04 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.03 2kr5 h ARG 18 CO -0.02 0.00 -1.15 0.28 0.10 0.00 0.00 179.97 179.18 2kr5 h VAL 19 N 0.00 1.58 -0.58 0.08 2.07 -1.19 -3.01 116.25 115.19 2kr5 h VAL 19 Ca 0.00 -3.21 -0.11 0.00 0.82 0.00 0.00 66.70 64.20 2kr5 h VAL 19 Cb 0.91 2.89 -0.02 0.00 -1.52 0.00 0.00 31.29 33.55 2kr5 h VAL 19 CO 0.00 0.92 -0.06 0.58 0.02 0.00 0.00 177.57 179.04 2kr5 h VAL 20 N 0.04 1.27 -0.05 2.57 2.07 -1.02 -2.80 116.25 118.33 2kr5 h VAL 20 Ca -0.08 -1.22 -0.00 0.00 0.82 0.00 0.00 66.70 66.21 2kr5 h VAL 20 Cb 1.88 0.88 -0.00 0.00 -1.52 0.00 0.00 31.29 32.53 2kr5 h VAL 20 CO 0.17 0.44 0.01 0.77 0.02 0.00 0.00 177.57 178.98 2kr5 h SER 21 N 0.95 0.08 -0.89 0.57 4.64 -1.07 0.78 113.55 118.60 2kr5 h SER 21 Ca 0.16 -0.22 -0.01 0.00 -0.47 0.00 0.00 61.79 61.25 2kr5 h SER 21 Cb 0.62 -0.02 -0.04 0.00 -0.31 0.00 0.00 62.40 62.65 2kr5 h SER 21 CO 0.04 0.28 0.53 -0.33 -0.87 0.00 0.00 176.83 176.48 2kr5 h GLU 22 N -0.13 1.22 0.05 4.77 4.39 -1.56 0.17 114.58 123.49 2kr5 h GLU 22 Ca 0.02 -0.11 -0.24 0.00 0.34 0.00 0.00 59.36 59.37 2kr5 h GLU 22 Cb 0.23 -0.25 -0.02 0.00 -0.10 0.00 0.00 28.75 28.61 2kr5 h GLU 22 CO -0.00 0.86 -1.10 0.93 -1.16 0.00 0.00 179.01 178.53 2kr5 h GLU 23 N 1.23 0.11 0.12 2.33 4.39 -1.35 -3.36 114.58 118.06 2kr5 h GLU 23 Ca 0.32 -0.18 -0.21 0.00 0.34 0.00 0.00 59.36 59.63 2kr5 h GLU 23 Cb -0.04 0.07 0.01 0.00 -0.10 0.00 0.00 28.75 28.69 2kr5 h GLU 23 CO -0.06 1.08 -1.01 0.66 -1.16 0.00 0.00 179.01 178.52 2kr5 h SER 24 N 0.03 0.41 0.00 1.42 4.64 -0.62 -3.49 113.55 115.95 2kr5 h SER 24 Ca -0.06 -0.91 0.00 0.00 -0.47 0.00 0.00 61.79 60.35 2kr5 h SER 24 Cb 1.85 -0.13 0.00 0.00 -0.31 0.00 0.00 62.40 63.81 2kr5 h SER 24 CO 0.16 1.46 0.00 0.61 -0.87 0.00 0.00 176.83 178.19 2kr5 n GLY 25 N 1.68 0.98 3.82 -0.77 0.00 0.58 -4.97 105.19 106.52 2kr5 n GLY 25 Ca -0.18 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.47 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 5.34 0.41 -0.61 1.01 -1.19 -5.05 121.20 119.11 2kr5 s ILE 26 Ca 0.00 0.43 -0.26 0.00 0.00 0.00 0.00 60.65 60.81 2kr5 s ILE 26 Cb 0.00 -3.53 -0.09 0.00 0.01 0.00 0.00 42.46 38.85 2kr5 s ILE 26 CO 0.00 0.55 1.37 0.00 0.00 0.00 0.00 174.94 176.86 2kr5 s ALA 27 N -0.61 3.33 0.41 9.38 0.00 -1.26 -4.54 121.76 128.47 2kr5 s ALA 27 Ca 0.17 1.37 0.12 0.00 0.00 0.00 0.00 51.96 53.62 2kr5 s ALA 27 Cb -0.13 -3.54 0.97 0.00 0.00 0.00 0.00 23.12 20.42 2kr5 s ALA 27 CO 0.06 -0.96 1.96 1.25 0.00 0.00 0.00 175.76 178.06 2kr5 h LEU 28 N 2.69 0.44 -0.06 0.00 5.85 -1.93 0.11 115.31 122.41 2kr5 h LEU 28 Ca -0.50 0.01 0.00 0.00 0.84 0.00 0.00 57.88 58.23 2kr5 h LEU 28 Cb 1.25 -0.08 0.00 0.00 0.37 0.00 0.00 40.66 42.20 2kr5 h LEU 28 CO 0.63 0.26 0.00 -0.62 -0.34 0.00 0.00 178.44 178.37 2kr5 n GLU 29 N -4.48 0.02 0.00 1.25 -0.58 -1.26 -2.30 120.64 113.29 2kr5 n GLU 29 Ca 0.11 0.23 0.05 0.00 -0.42 0.00 0.00 57.16 57.13 2kr5 n GLU 29 Cb 0.39 -1.53 0.00 0.00 -0.57 0.00 0.00 31.44 29.72 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 -1.57 1.94 -2.15 3.49 1.02 0.33 -4.94 120.64 118.75 2kr5 n GLU 30 Ca 0.04 -0.64 -0.37 0.00 -0.02 0.00 0.00 57.16 56.17 2kr5 n GLU 30 Cb 0.20 -1.08 -0.03 0.00 -0.02 0.00 0.00 31.44 30.51 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 -1.51 3.26 0.30 -4.62 2.96 -0.96 -4.86 118.68 113.24 2kr5 s LEU 31 Ca 0.08 -0.05 0.07 0.00 -0.22 0.00 0.00 54.13 54.01 2kr5 s LEU 31 Cb 0.08 -2.54 -0.06 0.00 0.50 0.00 0.00 46.19 44.16 2kr5 s LEU 31 CO 0.23 -2.31 -0.04 0.42 -1.32 0.00 0.00 176.35 173.33 2kr5 s THR 32 N 8.47 1.68 -1.41 3.68 -4.23 -1.26 -5.00 115.64 117.56 2kr5 s THR 32 Ca 0.61 -2.11 0.16 0.00 -1.18 0.00 0.00 61.69 59.17 2kr5 s THR 32 Cb -0.10 -2.55 0.28 0.00 1.34 0.00 0.00 72.50 71.47 2kr5 s THR 32 CO 0.15 -0.23 1.48 -0.90 -0.54 0.00 0.00 174.62 174.57 2kr5 n ASP 33 N -0.65 0.00 0.25 3.99 5.75 -1.26 -1.23 116.55 123.40 2kr5 n ASP 33 Ca -0.05 0.07 0.14 0.00 -0.01 0.00 0.00 54.79 54.94 2kr5 n ASP 33 Cb 0.64 -0.29 0.58 0.00 -1.03 0.00 0.00 41.12 41.02 2kr5 n ASP 33 CO 0.00 0.00 0.00 -0.78 -0.11 0.00 0.00 177.20 176.31 2kr5 h ASP 34 N 0.00 0.00 -3.91 -1.12 3.58 -1.94 -3.42 116.42 109.61 2kr5 h ASP 34 Ca 0.00 0.00 -0.46 0.00 0.42 0.00 0.00 57.03 56.99 2kr5 h ASP 34 Cb 0.16 0.00 -0.02 0.00 1.72 0.00 0.00 39.33 41.19 2kr5 h ASP 34 CO 0.00 0.11 0.29 -0.44 -2.88 0.00 0.00 179.24 176.32 2kr5 s SER 35 N -5.95 7.07 -0.13 2.28 0.01 -0.37 -5.06 113.70 111.56 2kr5 s SER 35 Ca 0.01 1.66 -0.00 0.00 1.31 0.00 0.00 55.95 58.93 2kr5 s SER 35 Cb 0.10 -2.52 0.02 0.00 0.21 0.00 0.00 66.02 63.83 2kr5 s SER 35 CO 0.59 -0.20 -0.10 0.21 0.41 0.00 0.00 173.24 174.15 2kr5 s ASN 36 N -1.94 2.40 0.17 2.44 3.04 -1.26 -3.56 114.94 116.23 2kr5 s ASN 36 Ca 0.55 -0.39 -0.17 0.00 0.04 0.00 0.00 52.86 52.89 2kr5 s ASN 36 Cb -0.13 -0.97 0.10 0.00 -1.54 0.00 0.00 41.25 38.71 2kr5 s ASN 36 CO 0.18 -0.10 1.66 -0.26 -3.04 0.00 0.00 177.10 175.54 2kr5 h PHE 37 N 8.13 -0.25 -0.07 0.43 0.04 -1.61 0.19 116.94 123.80 2kr5 h PHE 37 Ca -0.33 0.04 -0.09 0.00 2.80 0.00 0.00 57.97 60.39 2kr5 h PHE 37 Cb 1.13 0.18 -0.01 0.00 2.20 0.00 0.00 35.95 39.45 2kr5 h PHE 37 CO 0.47 -0.19 -0.37 0.00 -0.60 0.00 0.00 178.31 177.62 2kr5 h ALA 38 N 1.38 1.25 0.00 2.45 0.00 -1.80 0.96 119.26 123.49 2kr5 h ALA 38 Ca 0.20 -0.37 -0.14 0.00 0.00 0.00 0.00 54.91 54.60 2kr5 h ALA 38 Cb 0.32 -0.08 -0.02 0.00 0.00 0.00 0.00 17.79 18.01 2kr5 h ALA 38 CO -0.43 0.53 -0.69 0.22 0.00 0.00 0.00 179.25 178.88 2kr5 h ASP 39 N 0.12 0.00 1.31 0.00 3.58 -1.50 -2.99 116.42 116.94 2kr5 h ASP 39 Ca 0.01 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.46 2kr5 h ASP 39 Cb 0.72 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.77 2kr5 h ASP 39 CO 0.05 0.69 -0.20 0.24 -2.88 0.00 0.00 179.24 177.14 2kr5 h MET 40 N 0.00 0.00 0.00 0.28 2.86 -0.21 -3.47 114.93 114.38 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 1.28 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.94 2kr5 h MET 40 CO 0.09 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.47 2kr5 n GLY 41 N 1.31 1.31 3.59 8.32 0.00 -0.82 -5.04 105.19 113.84 2kr5 n GLY 41 Ca 0.05 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.65 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 3.61 0.65 -0.61 -1.09 0.27 -4.99 121.20 117.04 2kr5 s ILE 42 Ca 0.00 0.57 -0.04 0.00 -2.23 0.00 0.00 60.65 58.95 2kr5 s ILE 42 Cb 0.00 -3.97 0.06 0.00 -1.58 0.00 0.00 42.46 36.96 2kr5 s ILE 42 CO 0.00 -0.72 0.93 -0.62 -1.23 0.00 0.00 174.94 173.30 2kr5 s ASP 43 N 5.68 4.94 0.34 3.58 2.15 -1.26 -4.55 116.67 127.54 2kr5 s ASP 43 Ca 0.68 0.24 0.06 0.00 0.43 0.00 0.00 52.55 53.96 2kr5 s ASP 43 Cb -0.16 -0.96 0.72 0.00 -0.30 0.00 0.00 42.92 42.22 2kr5 s ASP 43 CO 0.29 -1.46 1.88 -1.28 -0.17 0.00 0.00 175.17 174.44 2kr5 h SER 44 N -0.36 0.74 0.52 -0.34 0.87 -1.95 0.13 113.55 113.16 2kr5 h SER 44 Ca -0.43 0.03 -0.02 0.00 -1.23 0.00 0.00 61.79 60.14 2kr5 h SER 44 Cb 1.31 -0.12 -0.01 0.00 -0.44 0.00 0.00 62.40 63.14 2kr5 h SER 44 CO 0.56 0.41 -0.32 0.25 -0.53 0.00 0.00 176.83 177.20 2kr5 h LEU 45 N 0.80 -0.81 -0.42 2.23 7.12 -1.99 -0.84 115.31 121.40 2kr5 h LEU 45 Ca 0.43 0.05 -0.12 0.00 0.13 0.00 0.00 57.88 58.37 2kr5 h LEU 45 Cb 0.53 0.24 -0.01 0.00 -0.53 0.00 0.00 40.66 40.89 2kr5 h LEU 45 CO -0.19 -0.51 -0.19 0.28 -0.13 0.00 0.00 178.44 177.70 2kr5 h SER 46 N -0.80 0.89 0.28 1.25 0.02 -1.81 -2.06 113.55 111.31 2kr5 h SER 46 Ca -0.06 -0.40 -0.07 0.00 -0.84 0.00 0.00 61.79 60.42 2kr5 h SER 46 Cb 0.66 -0.25 -0.01 0.00 0.14 0.00 0.00 62.40 62.94 2kr5 h SER 46 CO 0.06 1.09 -0.30 0.77 -1.14 0.00 0.00 176.83 177.31 2kr5 h SER 47 N 0.68 0.04 -0.11 3.07 4.64 -0.72 -0.43 113.55 120.72 2kr5 h SER 47 Ca 0.09 -0.01 -0.22 0.00 -0.47 0.00 0.00 61.79 61.18 2kr5 h SER 47 Cb 0.75 -0.01 0.01 0.00 -0.31 0.00 0.00 62.40 62.84 2kr5 h SER 47 CO 0.06 0.34 -0.79 -0.03 -0.87 0.00 0.00 176.83 175.53 2kr5 h MET 48 N 0.04 0.77 -0.39 4.77 -1.53 -0.99 -3.00 114.93 114.58 2kr5 h MET 48 Ca 0.00 -0.64 -0.04 0.00 -3.44 0.00 0.00 59.70 55.59 2kr5 h MET 48 Cb 0.55 0.14 -0.02 0.00 -0.55 0.00 0.00 31.60 31.72 2kr5 h MET 48 CO 0.04 1.24 0.10 0.28 0.14 0.00 0.00 176.91 178.72 2kr5 h VAL 49 N 0.52 1.22 0.20 -5.77 2.07 -0.61 0.16 116.25 114.05 2kr5 h VAL 49 Ca -0.06 -0.75 0.01 0.00 0.82 0.00 0.00 66.70 66.72 2kr5 h VAL 49 Cb 1.42 0.97 -0.04 0.00 -1.52 0.00 0.00 31.29 32.12 2kr5 h VAL 49 CO 0.16 0.26 -0.52 0.40 0.02 0.00 0.00 177.57 177.89 2kr5 h ILE 50 N 0.49 0.01 0.00 4.57 2.04 -1.15 0.23 117.51 123.70 2kr5 h ILE 50 Ca 0.12 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.97 2kr5 h ILE 50 Cb 0.29 0.01 -0.00 0.00 -0.74 0.00 0.00 36.82 36.38 2kr5 h ILE 50 CO -0.00 0.00 -0.06 1.23 0.00 0.00 0.00 178.15 179.32 2kr5 h GLY 51 N -0.81 0.00 0.90 5.37 0.00 -1.38 -1.61 103.07 105.54 2kr5 h GLY 51 Ca -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 47.33 47.24 2kr5 h GLY 51 CO -0.24 0.00 -0.09 1.76 0.00 0.00 0.00 176.54 177.97 2kr5 h SER 52 N 0.00 0.61 0.48 0.19 0.02 0.37 -2.95 113.55 112.27 2kr5 h SER 52 Ca -0.00 -0.38 -0.02 0.00 -0.84 0.00 0.00 61.79 60.55 2kr5 h SER 52 Cb 0.12 -0.17 -0.00 0.00 0.14 0.00 0.00 62.40 62.49 2kr5 h SER 52 CO 0.01 0.85 -0.12 0.03 -1.14 0.00 0.00 176.83 176.46 2kr5 h ARG 53 N 0.37 0.00 -0.96 3.45 3.08 0.39 -0.30 114.38 120.42 2kr5 h ARG 53 Ca 0.08 0.00 0.04 0.00 0.07 0.00 0.00 59.98 60.17 2kr5 h ARG 53 Cb 0.59 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.58 2kr5 h ARG 53 CO 0.03 0.12 0.62 0.74 -1.07 0.00 0.00 179.97 180.41 2kr5 h PHE 54 N 0.00 1.16 0.00 3.04 -1.00 -1.28 0.16 116.94 119.02 2kr5 h PHE 54 Ca -0.00 0.03 -0.11 0.00 2.81 0.00 0.00 57.97 60.69 2kr5 h PHE 54 Cb 0.39 -0.38 -0.02 0.00 3.61 0.00 0.00 35.95 39.55 2kr5 h PHE 54 CO 0.00 0.65 -0.68 0.00 -1.61 0.00 0.00 178.31 176.67 2kr5 h ARG 55 N 1.18 0.00 0.00 1.51 3.08 -1.10 0.43 114.38 119.48 2kr5 h ARG 55 Ca 0.39 0.00 -0.01 0.00 0.07 0.00 0.00 59.98 60.43 2kr5 h ARG 55 Cb 0.05 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.09 2kr5 h ARG 55 CO -0.14 0.46 -0.17 0.93 -1.07 0.00 0.00 179.97 179.98 2kr5 h GLU 56 N 0.00 0.00 0.02 0.04 4.39 -0.78 -3.32 114.58 114.92 2kr5 h GLU 56 Ca -0.03 0.00 -0.27 0.00 0.34 0.00 0.00 59.36 59.40 2kr5 h GLU 56 Cb 1.42 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 30.03 2kr5 h GLU 56 CO 0.06 0.09 -1.46 -0.25 -1.16 0.00 0.00 179.01 176.29 2kr5 n ASP 57 N -4.72 1.90 0.10 1.42 9.92 0.53 -4.43 116.55 121.28 2kr5 n ASP 57 Ca -0.03 0.38 -0.01 0.00 -0.53 0.00 0.00 54.79 54.60 2kr5 n ASP 57 Cb 0.12 -0.94 -0.03 0.00 -0.64 0.00 0.00 41.12 39.63 2kr5 n ASP 57 CO 0.00 0.00 0.00 -0.07 0.13 0.00 0.00 177.20 177.26 2kr5 h LEU 58 N -0.84 0.00 -0.99 0.64 4.07 -1.43 -3.48 115.31 113.27 2kr5 h LEU 58 Ca -0.38 0.00 -0.13 0.00 0.08 0.00 0.00 57.88 57.44 2kr5 h LEU 58 Cb 1.43 0.00 0.05 0.00 1.08 0.00 0.00 40.66 43.22 2kr5 h LEU 58 CO -0.18 0.65 -0.23 0.61 -1.08 0.00 0.00 178.44 178.21 2kr5 n GLY 59 N 1.29 0.44 3.83 0.83 0.00 0.12 -4.97 105.19 106.73 2kr5 n GLY 59 Ca -0.01 -0.36 -0.35 0.00 0.00 0.00 0.00 46.02 45.30 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 -3.13 4.26 -0.67 0.99 1.43 0.38 -4.94 118.68 117.00 2kr5 s LEU 60 Ca 0.19 1.33 -0.14 0.00 -1.03 0.00 0.00 54.13 54.48 2kr5 s LEU 60 Cb -0.08 -3.68 0.17 0.00 0.03 0.00 0.00 46.19 42.62 2kr5 s LEU 60 CO 0.24 -0.03 0.61 -1.81 0.23 0.00 0.00 176.35 175.60 2kr5 s ASP 61 N -1.84 6.37 0.03 2.29 1.11 -1.26 -4.27 116.67 119.09 2kr5 s ASP 61 Ca 0.45 -2.28 0.00 0.00 0.18 0.00 0.00 52.55 50.90 2kr5 s ASP 61 Cb -0.15 -2.18 0.00 0.00 1.07 0.00 0.00 42.92 41.67 2kr5 s ASP 61 CO 0.20 -0.68 0.00 0.00 1.18 0.00 0.00 175.17 175.86 2kr5 n LEU 62 N 4.53 0.24 0.00 1.23 -0.00 -1.26 -4.94 117.00 116.80 2kr5 n LEU 62 Ca 0.01 0.04 0.00 0.00 -0.00 0.00 0.00 56.01 56.06 2kr5 n LEU 62 Cb 0.43 -0.07 0.00 0.00 -0.00 0.00 0.00 43.42 43.79 2kr5 n LEU 62 CO 0.42 -0.21 0.00 0.61 -0.00 0.00 0.00 177.39 178.21 2kr5 n GLY 63 N 2.99 2.79 0.06 1.47 0.00 -1.26 -4.77 105.19 106.47 2kr5 n GLY 63 Ca 0.00 -2.04 0.15 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 -1.23 0.60 0.01 1.61 -0.04 -1.26 -3.55 135.00 131.14 2kr5 n PRO 64 Ca 0.00 -0.12 0.11 0.00 -0.04 0.00 0.00 63.50 63.45 2kr5 n PRO 64 Cb 0.00 -1.50 -0.11 0.00 -0.04 0.00 0.00 33.50 31.85 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 -1.09 0.43 -2.11 0.54 2.13 -1.26 -4.87 120.64 114.40 2kr5 n GLU 65 Ca 0.15 -0.09 -0.43 0.00 0.66 0.00 0.00 57.16 57.45 2kr5 n GLU 65 Cb 0.25 -1.55 -0.03 0.00 0.27 0.00 0.00 31.44 30.39 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 -3.32 2.05 -0.05 4.31 5.36 -1.23 -4.97 117.98 120.12 2kr5 s PHE 66 Ca -0.01 0.58 0.03 0.00 -0.96 0.00 0.00 56.93 56.57 2kr5 s PHE 66 Cb 0.14 -4.07 0.01 0.00 -0.34 0.00 0.00 43.02 38.76 2kr5 s PHE 66 CO 0.87 -2.83 -0.13 -1.54 -1.46 0.00 0.00 175.22 170.13 2kr5 s SER 67 N 4.76 1.83 -0.01 6.13 1.04 -1.26 -4.80 113.70 121.40 2kr5 s SER 67 Ca 0.73 -0.30 0.01 0.00 0.48 0.00 0.00 55.95 56.87 2kr5 s SER 67 Cb -0.23 -0.69 0.05 0.00 0.10 0.00 0.00 66.02 65.25 2kr5 s SER 67 CO 0.31 0.08 0.80 0.18 0.98 0.00 0.00 173.24 175.59 2kr5 n LEU 68 N 3.52 0.78 -0.06 2.42 4.77 -1.24 -1.11 117.00 126.08 2kr5 n LEU 68 Ca -0.21 -0.39 0.04 0.00 -0.03 0.00 0.00 56.01 55.43 2kr5 n LEU 68 Cb 0.53 -0.28 -0.04 0.00 -2.33 0.00 0.00 43.42 41.30 2kr5 n LEU 68 CO 0.25 0.17 0.04 0.33 -1.33 0.00 0.00 177.39 176.86 2kr5 n PHE 69 N -0.16 0.00 0.00 -1.77 7.35 -1.25 -4.49 117.46 117.13 2kr5 n PHE 69 Ca 0.02 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.71 2kr5 n PHE 69 Cb 0.18 0.00 0.00 0.00 0.35 0.00 0.00 39.48 40.01 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 -0.94 0.00 0.22 -2.13 5.41 -1.03 -4.86 119.36 116.03 2kr5 n ILE 70 Ca 0.02 0.00 0.11 0.00 1.00 0.00 0.00 62.75 63.89 2kr5 n ILE 70 Cb 0.16 -0.26 0.21 0.00 -0.71 0.00 0.00 39.64 39.05 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 -1.97 3.44 -3.65 4.38 2.03 -0.27 -4.84 116.55 115.67 2kr5 n ASP 71 Ca 0.00 -1.97 -0.07 0.00 0.52 0.00 0.00 54.79 53.26 2kr5 n ASP 71 Cb 0.21 -0.26 -0.07 0.00 -0.72 0.00 0.00 41.12 40.28 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 4.40 0.81 -2.99 0.00 -2.24 -1.26 -3.97 114.28 109.02 2kr5 n THR 73 Ca -0.20 -0.22 -0.02 0.00 -2.27 0.00 0.00 64.05 61.34 2kr5 n THR 73 Cb 0.58 -1.58 0.01 0.00 -2.10 0.00 0.00 70.33 67.24 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 -3.53 0.00 0.04 4.28 -2.24 -1.26 -1.68 114.28 109.88 2kr5 n THR 74 Ca -0.28 -0.24 -0.20 0.00 -2.27 0.00 0.00 64.05 61.06 2kr5 n THR 74 Cb 0.72 -0.95 -0.14 0.00 -2.10 0.00 0.00 70.33 67.86 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 0.00 1.38 0.00 2.28 2.07 -1.81 -3.28 116.25 116.90 2kr5 h VAL 75 Ca -0.03 -2.50 -0.03 0.00 0.82 0.00 0.00 66.70 64.96 2kr5 h VAL 75 Cb 0.15 3.06 -0.00 0.00 -1.52 0.00 0.00 31.29 32.98 2kr5 h VAL 75 CO 0.05 0.71 -0.16 -0.09 0.02 0.00 0.00 177.57 178.09 2kr5 h ARG 76 N -0.37 0.00 -0.29 1.57 1.12 -1.86 -1.73 114.38 112.83 2kr5 h ARG 76 Ca -0.19 0.00 0.07 0.00 -1.11 0.00 0.00 59.98 58.76 2kr5 h ARG 76 Cb 1.67 0.00 -0.01 0.00 -0.01 0.00 0.00 29.97 31.61 2kr5 h ARG 76 CO 0.12 0.16 0.20 0.00 -3.11 0.00 0.00 179.97 177.35 2kr5 h ALA 77 N 1.84 2.22 0.01 2.80 0.00 -1.96 0.23 119.26 124.39 2kr5 h ALA 77 Ca -0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.87 2kr5 h ALA 77 Cb 0.49 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.29 2kr5 h ALA 77 CO 0.02 -0.29 -0.11 1.25 0.00 0.00 0.00 179.25 180.11 2kr5 h LEU 78 N 0.04 0.08 -0.52 0.00 6.46 -1.44 -3.18 115.31 116.76 2kr5 h LEU 78 Ca 0.13 -0.87 0.04 0.00 -0.12 0.00 0.00 57.88 57.07 2kr5 h LEU 78 Cb 0.48 -0.03 -0.04 0.00 -0.73 0.00 0.00 40.66 40.35 2kr5 h LEU 78 CO -0.01 0.94 0.29 0.11 -0.62 0.00 0.00 178.44 179.15 2kr5 h LYS 79 N -0.76 0.54 0.00 1.25 1.79 -1.16 -0.55 116.57 117.68 2kr5 h LYS 79 Ca -0.02 -0.03 -0.07 0.00 -2.18 0.00 0.00 60.65 58.35 2kr5 h LYS 79 Cb 0.97 -0.12 -0.01 0.00 -1.58 0.00 0.00 32.23 31.48 2kr5 h LYS 79 CO 0.02 0.36 -0.32 0.22 -1.08 0.00 0.00 179.45 178.65 2kr5 h ASP 80 N 0.56 0.00 0.35 0.86 3.58 -0.73 -2.64 116.42 118.40 2kr5 h ASP 80 Ca 0.22 0.00 -0.25 0.00 0.42 0.00 0.00 57.03 57.42 2kr5 h ASP 80 Cb 0.09 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.15 2kr5 h ASP 80 CO -0.13 0.32 -1.05 0.15 -2.88 0.00 0.00 179.24 175.64 2kr5 h PHE 81 N 0.00 0.67 0.30 0.28 3.57 -1.25 -0.39 116.94 120.12 2kr5 h PHE 81 Ca -0.00 -0.40 -0.01 0.00 3.53 0.00 0.00 57.97 61.08 2kr5 h PHE 81 Cb 0.57 -0.06 0.00 0.00 2.79 0.00 0.00 35.95 39.25 2kr5 h PHE 81 CO 0.00 1.24 -0.14 0.52 -2.23 0.00 0.00 178.31 177.70 2kr5 h MET 82 N 0.21 -0.38 0.12 1.11 2.86 -0.78 -3.17 114.93 114.91 2kr5 h MET 82 Ca -0.11 0.03 -0.28 0.00 -2.06 0.00 0.00 59.70 57.27 2kr5 h MET 82 Cb 1.71 0.09 0.03 0.00 0.06 0.00 0.00 31.60 33.49 2kr5 h MET 82 CO 0.19 -0.24 -1.18 -0.07 1.06 0.00 0.00 176.91 176.67 2kr5 h LEU 83 N -0.43 0.83 0.00 1.22 4.07 -1.65 0.28 115.31 119.63 2kr5 h LEU 83 Ca -0.04 -0.84 0.00 0.00 0.08 0.00 0.00 57.88 57.08 2kr5 h LEU 83 Cb 0.33 -0.26 0.00 0.00 1.08 0.00 0.00 40.66 41.80 2kr5 h LEU 83 CO 0.07 1.58 0.00 0.61 -1.08 0.00 0.00 178.44 179.62 2kr5 n GLY 84 N 1.40 3.58 1.38 0.83 0.00 -0.16 -3.64 105.19 108.59 2kr5 n GLY 84 Ca -0.14 -1.53 -0.05 0.00 0.00 0.00 0.00 46.02 44.29 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 4.01 -3.07 1.61 7.64 -1.17 -4.70 113.62 117.95 2kr5 n SER 85 Ca 0.00 -2.43 -0.16 0.00 1.01 0.00 0.00 58.87 57.29 2kr5 n SER 85 Cb 0.00 -0.74 0.07 0.00 -1.01 0.00 0.00 64.21 62.53 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 0.45 -0.25 3.20 0.23 0.00 -1.26 -5.03 105.19 102.53 2kr5 n GLY 86 Ca 0.12 0.03 -0.10 0.00 0.00 0.00 0.00 46.02 46.08 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 -3.94 0.06 0.13 1.61 2.15 -1.26 -5.12 116.67 110.30 2kr5 s ASP 87 Ca 0.12 -0.50 0.00 0.00 0.43 0.00 0.00 52.55 52.60 2kr5 s ASP 87 Cb -0.05 0.32 0.00 0.00 -0.30 0.00 0.00 42.92 42.89 2kr5 s ASP 87 CO 0.62 -0.66 0.00 0.00 -0.17 0.00 0.00 175.17 174.96 2kr5 n ALA 88 N 0.28 -0.99 0.00 3.66 0.00 -1.26 -4.77 120.51 117.42 2kr5 n ALA 88 Ca -0.17 0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.38 2kr5 n ALA 88 Cb 0.61 -0.72 0.00 0.00 0.00 0.00 0.00 19.45 19.34 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91