#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 2.28 -0.01 0.00 1.75 -1.26 -4.95 119.30 117.11 2kr5 s MET 2 Ca 0.00 -0.63 0.01 0.00 -1.25 0.00 0.00 55.69 53.82 2kr5 s MET 2 Cb 0.00 -2.20 0.00 0.00 2.84 0.00 0.00 34.83 35.48 2kr5 s MET 2 CO 0.00 -0.28 -0.04 0.00 -0.65 0.00 0.00 175.02 174.05 2kr5 s ALA 3 N 1.46 0.44 -0.46 4.11 0.00 -1.26 -5.09 121.76 120.95 2kr5 s ALA 3 Ca 0.04 -0.13 0.04 0.00 0.00 0.00 0.00 51.96 51.91 2kr5 s ALA 3 Cb -0.14 -0.18 0.17 0.00 0.00 0.00 0.00 23.12 22.97 2kr5 s ALA 3 CO -0.10 0.06 0.37 0.21 0.00 0.00 0.00 175.76 176.29 2kr5 s LYS 4 N 0.21 1.18 0.00 0.00 2.20 -1.26 -4.93 119.74 117.15 2kr5 s LYS 4 Ca -0.02 -2.32 0.00 0.00 -0.36 0.00 0.00 55.97 53.27 2kr5 s LYS 4 Cb -0.06 -1.78 0.00 0.00 -1.51 0.00 0.00 37.83 34.48 2kr5 s LYS 4 CO -0.00 -1.37 0.00 0.41 -0.36 0.00 0.00 175.35 174.03 2kr5 n GLY 5 N 2.71 0.44 0.00 5.54 0.00 -1.07 -4.88 105.19 107.92 2kr5 n GLY 5 Ca 0.28 -0.40 0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 -0.40 1.61 0.31 -1.26 -5.01 118.33 113.58 2kr5 n VAL 6 Ca 0.00 0.30 0.00 0.00 -0.01 0.00 0.00 64.34 64.63 2kr5 n VAL 6 Cb 0.00 -0.92 0.00 0.00 -0.91 0.00 0.00 33.84 32.01 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 2.18 -1.13 3.72 2.92 0.00 -1.23 -5.04 105.19 106.60 2kr5 n GLY 7 Ca 0.00 -0.88 -0.23 0.00 0.00 0.00 0.00 46.02 44.91 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 3.88 0.84 1.61 -7.23 -1.08 -5.02 120.40 113.39 2kr5 s VAL 8 Ca 0.00 -1.65 -0.12 0.00 -1.81 0.00 0.00 61.98 58.40 2kr5 s VAL 8 Cb 0.00 -3.07 0.09 0.00 0.56 0.00 0.00 36.38 33.97 2kr5 s VAL 8 CO 0.00 -0.33 1.12 -0.44 -0.31 0.00 0.00 175.10 175.13 2kr5 s SER 9 N -3.65 4.17 0.34 4.85 0.01 -1.26 -4.86 113.70 113.30 2kr5 s SER 9 Ca 0.31 1.14 0.13 0.00 1.31 0.00 0.00 55.95 58.84 2kr5 s SER 9 Cb -0.07 -1.81 0.61 0.00 0.21 0.00 0.00 66.02 64.96 2kr5 s SER 9 CO 0.22 -2.15 1.75 -1.13 0.41 0.00 0.00 173.24 172.33 2kr5 h ASN 10 N -1.22 0.00 -0.05 2.44 -0.73 -2.00 -1.47 115.58 112.56 2kr5 h ASN 10 Ca -0.48 0.00 -0.10 0.00 1.87 0.00 0.00 56.30 57.59 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 0.61 0.45 -0.26 -0.08 -0.37 0.00 0.00 177.43 177.78 2kr5 h GLU 11 N 0.00 0.48 0.00 6.67 4.81 -2.01 -2.34 114.58 122.19 2kr5 h GLU 11 Ca -0.00 -0.19 -0.04 0.00 -0.13 0.00 0.00 59.36 59.00 2kr5 h GLU 11 Cb 0.82 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 30.17 2kr5 h GLU 11 CO 0.06 0.71 -0.17 0.87 -0.73 0.00 0.00 179.01 179.74 2kr5 h LYS 12 N 0.42 0.00 0.00 1.92 1.57 -1.63 -0.04 116.57 118.81 2kr5 h LYS 12 Ca 0.06 0.00 -0.03 0.00 -1.87 0.00 0.00 60.65 58.81 2kr5 h LYS 12 Cb 0.68 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.99 2kr5 h LYS 12 CO 0.05 0.17 -0.14 1.25 -0.57 0.00 0.00 179.45 180.22 2kr5 h LEU 13 N 0.00 0.00 0.03 2.94 5.85 -1.09 -1.21 115.31 121.84 2kr5 h LEU 13 Ca -0.00 0.00 -0.26 0.00 0.84 0.00 0.00 57.88 58.46 2kr5 h LEU 13 Cb 0.32 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.32 2kr5 h LEU 13 CO 0.02 0.14 -1.31 -0.78 -0.34 0.00 0.00 178.44 176.17 2kr5 h ASP 14 N 0.00 0.11 0.92 1.25 1.82 -0.99 -3.21 116.42 116.32 2kr5 h ASP 14 Ca -0.00 -0.15 -0.16 0.00 -0.39 0.00 0.00 57.03 56.33 2kr5 h ASP 14 Cb 0.45 -0.04 -0.02 0.00 0.68 0.00 0.00 39.33 40.40 2kr5 h ASP 14 CO 0.02 1.12 -0.76 0.00 -1.61 0.00 0.00 179.24 178.01 2kr5 h ALA 15 N 0.86 0.65 -0.06 -0.78 0.00 -0.78 -2.95 119.26 116.21 2kr5 h ALA 15 Ca -0.14 -0.69 -0.09 0.00 0.00 0.00 0.00 54.91 53.99 2kr5 h ALA 15 Cb 1.90 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 19.57 2kr5 h ALA 15 CO 0.13 0.95 -0.33 -0.24 0.00 0.00 0.00 179.25 179.76 2kr5 h VAL 16 N 0.00 1.44 -0.50 0.00 3.04 -1.36 -3.22 116.25 115.65 2kr5 h VAL 16 Ca -0.01 -1.76 -0.01 0.00 -1.01 0.00 0.00 66.70 63.91 2kr5 h VAL 16 Cb 1.43 2.38 -0.02 0.00 -2.01 0.00 0.00 31.29 33.07 2kr5 h VAL 16 CO 0.10 0.50 0.26 0.24 -1.01 0.00 0.00 177.57 177.67 2kr5 h MET 17 N -0.19 0.68 -0.47 4.17 2.07 -1.55 0.17 114.93 119.81 2kr5 h MET 17 Ca -0.02 -0.07 -0.09 0.00 -2.07 0.00 0.00 59.70 57.45 2kr5 h MET 17 Cb 0.99 -0.14 -0.02 0.00 -1.87 0.00 0.00 31.60 30.56 2kr5 h MET 17 CO 0.07 0.51 -0.07 0.07 1.07 0.00 0.00 176.91 178.56 2kr5 h ARG 18 N 0.69 0.83 -0.23 1.72 0.11 -1.61 0.29 114.38 116.19 2kr5 h ARG 18 Ca 0.18 -0.26 -0.18 0.00 0.10 0.00 0.00 59.98 59.82 2kr5 h ARG 18 Cb 0.03 -0.08 0.00 0.00 1.11 0.00 0.00 29.97 31.04 2kr5 h ARG 18 CO -0.03 0.88 -0.55 0.28 0.10 0.00 0.00 179.97 180.65 2kr5 h VAL 19 N 0.76 1.29 -0.36 0.08 2.07 -1.24 -0.05 116.25 118.80 2kr5 h VAL 19 Ca 0.13 -1.76 0.03 0.00 0.82 0.00 0.00 66.70 65.93 2kr5 h VAL 19 Cb 0.55 1.79 -0.03 0.00 -1.52 0.00 0.00 31.29 32.08 2kr5 h VAL 19 CO 0.03 0.56 0.16 0.58 0.02 0.00 0.00 177.57 178.92 2kr5 h VAL 20 N 0.52 0.95 -0.38 2.57 2.07 -0.85 -1.84 116.25 119.28 2kr5 h VAL 20 Ca -0.00 -0.11 -0.10 0.00 0.82 0.00 0.00 66.70 67.30 2kr5 h VAL 20 Cb 1.17 0.58 -0.01 0.00 -1.52 0.00 0.00 31.29 31.51 2kr5 h VAL 20 CO 0.12 0.06 -0.15 0.28 0.02 0.00 0.00 177.57 177.90 2kr5 h SER 21 N 0.33 0.79 0.21 0.57 0.02 -0.72 0.39 113.55 115.14 2kr5 h SER 21 Ca 0.16 -0.39 -0.03 0.00 -0.84 0.00 0.00 61.79 60.69 2kr5 h SER 21 Cb 0.10 -0.22 -0.00 0.00 0.14 0.00 0.00 62.40 62.41 2kr5 h SER 21 CO -0.13 1.01 -0.13 -0.33 -1.14 0.00 0.00 176.83 176.10 2kr5 h GLU 22 N 0.57 0.00 0.10 3.45 5.08 -0.86 0.73 114.58 123.65 2kr5 h GLU 22 Ca 0.09 0.00 -0.36 0.00 -1.00 0.00 0.00 59.36 58.09 2kr5 h GLU 22 Cb 0.69 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.92 2kr5 h GLU 22 CO 0.05 0.13 -2.00 0.39 -1.00 0.00 0.00 179.01 176.58 2kr5 n GLU 23 N -4.05 0.74 -0.03 2.33 -0.58 -0.71 -4.50 120.64 113.84 2kr5 n GLU 23 Ca -0.02 0.26 -0.15 0.00 -0.42 0.00 0.00 57.16 56.82 2kr5 n GLU 23 Cb 0.22 -1.70 -0.09 0.00 -0.57 0.00 0.00 31.44 29.30 2kr5 n GLU 23 CO 0.00 0.00 0.00 0.66 -0.48 0.00 0.00 177.13 177.31 2kr5 h SER 24 N 0.06 0.49 0.00 1.62 4.64 -0.05 -3.48 113.55 116.82 2kr5 h SER 24 Ca -0.42 -0.63 0.00 0.00 -0.47 0.00 0.00 61.79 60.27 2kr5 h SER 24 Cb 2.03 -0.14 0.00 0.00 -0.31 0.00 0.00 62.40 63.97 2kr5 h SER 24 CO 0.08 1.03 0.00 0.61 -0.87 0.00 0.00 176.83 177.68 2kr5 n GLY 25 N 0.64 0.59 3.58 -0.77 0.00 0.23 -4.99 105.19 104.48 2kr5 n GLY 25 Ca -0.08 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.54 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 5.11 0.32 -0.61 1.01 -1.23 -5.04 121.20 118.76 2kr5 s ILE 26 Ca 0.00 0.47 -0.26 0.00 0.00 0.00 0.00 60.65 60.86 2kr5 s ILE 26 Cb 0.00 -3.82 -0.14 0.00 0.01 0.00 0.00 42.46 38.52 2kr5 s ILE 26 CO 0.00 -0.00 0.79 0.00 0.00 0.00 0.00 174.94 175.73 2kr5 n ALA 27 N 5.49 -1.04 -0.32 9.38 0.00 -1.26 -4.46 120.51 128.30 2kr5 n ALA 27 Ca -0.07 0.33 0.12 0.00 0.00 0.00 0.00 53.44 53.82 2kr5 n ALA 27 Cb 0.50 -1.88 0.34 0.00 0.00 0.00 0.00 19.45 18.41 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 1.45 0.74 0.00 0.00 5.85 -1.92 0.61 115.31 122.03 2kr5 h LEU 28 Ca -0.38 0.07 0.00 0.00 0.84 0.00 0.00 57.88 58.41 2kr5 h LEU 28 Cb 1.37 -0.07 0.00 0.00 0.37 0.00 0.00 40.66 42.33 2kr5 h LEU 28 CO 0.57 0.32 0.00 -0.62 -0.34 0.00 0.00 178.44 178.37 2kr5 n GLU 29 N -4.65 0.06 0.00 1.25 -0.58 -1.26 -2.15 120.64 113.30 2kr5 n GLU 29 Ca 0.21 0.13 0.05 0.00 -0.42 0.00 0.00 57.16 57.12 2kr5 n GLU 29 Cb 0.52 -1.50 -0.02 0.00 -0.57 0.00 0.00 31.44 29.87 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 -1.46 2.76 -2.30 3.49 -0.58 0.14 -4.92 120.64 117.77 2kr5 n GLU 30 Ca 0.06 -0.36 -0.39 0.00 -0.42 0.00 0.00 57.16 56.05 2kr5 n GLU 30 Cb 0.23 -1.04 -0.03 0.00 -0.57 0.00 0.00 31.44 30.03 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 -1.98 3.24 0.25 -4.62 2.96 -0.78 -4.96 118.68 112.79 2kr5 s LEU 31 Ca 0.07 -0.21 0.09 0.00 -0.22 0.00 0.00 54.13 53.85 2kr5 s LEU 31 Cb 0.08 -2.55 -0.04 0.00 0.50 0.00 0.00 46.19 44.18 2kr5 s LEU 31 CO 0.32 -2.10 0.02 0.42 -1.32 0.00 0.00 176.35 173.69 2kr5 s THR 32 N 7.37 3.63 -1.50 3.68 -4.23 -1.26 -5.01 115.64 118.33 2kr5 s THR 32 Ca 0.52 -1.75 0.25 0.00 -1.18 0.00 0.00 61.69 59.52 2kr5 s THR 32 Cb -0.09 -2.92 0.47 0.00 1.34 0.00 0.00 72.50 71.29 2kr5 s THR 32 CO 0.14 -0.32 1.83 -0.90 -0.54 0.00 0.00 174.62 174.84 2kr5 n ASP 33 N -0.78 0.00 0.25 3.99 5.75 -1.26 -2.15 116.55 122.35 2kr5 n ASP 33 Ca -0.07 -0.16 0.14 0.00 -0.01 0.00 0.00 54.79 54.69 2kr5 n ASP 33 Cb 0.58 -0.25 0.49 0.00 -1.03 0.00 0.00 41.12 40.91 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 -4.29 -1.12 5.19 -1.97 -3.39 116.42 110.84 2kr5 h ASP 34 Ca 0.00 0.00 -0.50 0.00 -0.62 0.00 0.00 57.03 55.91 2kr5 h ASP 34 Cb 0.20 0.00 0.06 0.00 0.18 0.00 0.00 39.33 39.78 2kr5 h ASP 34 CO 0.00 0.08 0.39 -0.55 -3.12 0.00 0.00 179.24 176.03 2kr5 s SER 35 N -5.96 5.94 -0.12 6.45 0.15 -0.91 -4.98 113.70 114.27 2kr5 s SER 35 Ca 0.02 1.58 0.01 0.00 0.70 0.00 0.00 55.95 58.26 2kr5 s SER 35 Cb 0.08 -2.50 0.02 0.00 -1.71 0.00 0.00 66.02 61.92 2kr5 s SER 35 CO 0.60 -1.06 -0.13 0.21 1.20 0.00 0.00 173.24 174.06 2kr5 s ASN 36 N -3.61 2.40 0.16 5.45 3.84 -1.26 -2.72 114.94 119.21 2kr5 s ASN 36 Ca 0.58 -0.41 -0.16 0.00 0.21 0.00 0.00 52.86 53.09 2kr5 s ASN 36 Cb -0.13 -1.04 0.09 0.00 -0.55 0.00 0.00 41.25 39.63 2kr5 s ASN 36 CO 0.47 -0.04 1.72 -0.26 -2.79 0.00 0.00 177.10 176.21 2kr5 h PHE 37 N 7.78 0.11 -0.05 0.43 0.04 -0.92 -0.18 116.94 124.15 2kr5 h PHE 37 Ca -0.33 0.02 -0.11 0.00 2.80 0.00 0.00 57.97 60.35 2kr5 h PHE 37 Cb 1.15 0.01 -0.01 0.00 2.20 0.00 0.00 35.95 39.30 2kr5 h PHE 37 CO 0.48 0.00 -0.49 0.00 -0.60 0.00 0.00 178.31 177.70 2kr5 h ALA 38 N 1.29 1.08 -0.24 2.45 0.00 -1.84 -0.49 119.26 121.52 2kr5 h ALA 38 Ca 0.18 -0.46 -0.10 0.00 0.00 0.00 0.00 54.91 54.54 2kr5 h ALA 38 Cb 0.22 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.91 2kr5 h ALA 38 CO -0.25 0.64 -0.27 0.22 0.00 0.00 0.00 179.25 179.58 2kr5 h ASP 39 N 0.11 0.47 1.68 0.00 1.82 -1.64 -2.83 116.42 116.03 2kr5 h ASP 39 Ca 0.00 -0.17 0.00 0.00 -0.39 0.00 0.00 57.03 56.48 2kr5 h ASP 39 Cb 0.91 -0.13 0.00 0.00 0.68 0.00 0.00 39.33 40.79 2kr5 h ASP 39 CO 0.07 0.74 -0.09 0.24 -1.61 0.00 0.00 179.24 178.59 2kr5 h MET 40 N 0.41 0.00 0.00 0.28 2.86 -0.66 -3.47 114.93 114.35 2kr5 h MET 40 Ca 0.06 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.70 2kr5 h MET 40 Cb 0.70 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.36 2kr5 h MET 40 CO 0.05 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.43 2kr5 n GLY 41 N 1.20 1.36 3.59 8.32 0.00 -0.91 -5.04 105.19 113.71 2kr5 n GLY 41 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 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 3.24 0.71 -0.61 -1.09 -0.24 -4.95 121.20 116.26 2kr5 s ILE 42 Ca 0.00 0.23 -0.11 0.00 -2.23 0.00 0.00 60.65 58.54 2kr5 s ILE 42 Cb 0.00 -3.35 0.02 0.00 -1.58 0.00 0.00 42.46 37.55 2kr5 s ILE 42 CO 0.00 -0.24 1.07 -0.62 -1.23 0.00 0.00 174.94 173.92 2kr5 s ASP 43 N 7.62 5.27 0.25 3.58 -1.08 -1.26 -4.70 116.67 126.35 2kr5 s ASP 43 Ca 0.89 1.47 -0.04 0.00 -0.52 0.00 0.00 52.55 54.35 2kr5 s ASP 43 Cb -0.26 -2.32 0.40 0.00 -1.46 0.00 0.00 42.92 39.28 2kr5 s ASP 43 CO 0.33 -1.50 1.84 -1.28 0.52 0.00 0.00 175.17 175.08 2kr5 h SER 44 N -0.76 0.82 0.31 -0.34 0.87 -1.96 0.84 113.55 113.33 2kr5 h SER 44 Ca -0.45 0.03 -0.02 0.00 -1.23 0.00 0.00 61.79 60.13 2kr5 h SER 44 Cb 1.23 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 63.06 2kr5 h SER 44 CO 0.59 0.49 -0.15 0.25 -0.53 0.00 0.00 176.83 177.48 2kr5 h LEU 45 N 0.93 -0.35 -0.57 2.23 7.12 -1.99 -0.79 115.31 121.90 2kr5 h LEU 45 Ca 0.41 -0.02 0.04 0.00 0.13 0.00 0.00 57.88 58.44 2kr5 h LEU 45 Cb 0.29 0.09 -0.04 0.00 -0.53 0.00 0.00 40.66 40.47 2kr5 h LEU 45 CO -0.21 -0.21 0.32 0.28 -0.13 0.00 0.00 178.44 178.49 2kr5 h SER 46 N -0.46 0.50 -0.81 1.25 0.02 -1.84 -0.10 113.55 112.11 2kr5 h SER 46 Ca -0.04 0.02 0.04 0.00 -0.84 0.00 0.00 61.79 60.97 2kr5 h SER 46 Cb 0.35 -0.08 -0.05 0.00 0.14 0.00 0.00 62.40 62.76 2kr5 h SER 46 CO 0.07 0.34 0.53 0.28 -1.14 0.00 0.00 176.83 176.91 2kr5 h SER 47 N 0.63 0.84 0.33 3.07 0.02 -0.60 0.20 113.55 118.04 2kr5 h SER 47 Ca 0.24 -0.00 -0.20 0.00 -0.84 0.00 0.00 61.79 60.99 2kr5 h SER 47 Cb 0.09 -0.19 -0.00 0.00 0.14 0.00 0.00 62.40 62.44 2kr5 h SER 47 CO -0.13 0.56 -0.83 -0.03 -1.14 0.00 0.00 176.83 175.26 2kr5 h MET 48 N 0.96 0.38 -0.07 3.45 -1.53 -0.34 -2.35 114.93 115.43 2kr5 h MET 48 Ca 0.33 -0.36 -0.02 0.00 -3.44 0.00 0.00 59.70 56.22 2kr5 h MET 48 Cb 0.10 0.09 -0.00 0.00 -0.55 0.00 0.00 31.60 31.24 2kr5 h MET 48 CO -0.10 1.02 -0.03 0.28 0.14 0.00 0.00 176.91 178.21 2kr5 h VAL 49 N 0.24 1.32 -0.10 -5.77 2.07 0.02 1.00 116.25 115.03 2kr5 h VAL 49 Ca -0.05 -1.04 0.04 0.00 0.82 0.00 0.00 66.70 66.48 2kr5 h VAL 49 Cb 1.43 1.87 -0.06 0.00 -1.52 0.00 0.00 31.29 33.01 2kr5 h VAL 49 CO 0.14 0.29 -0.31 0.40 0.02 0.00 0.00 177.57 178.11 2kr5 h ILE 50 N -0.23 0.31 -0.29 4.57 2.04 -0.67 0.58 117.51 123.82 2kr5 h ILE 50 Ca 0.02 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 65.87 2kr5 h ILE 50 Cb 0.47 0.31 -0.01 0.00 -0.74 0.00 0.00 36.82 36.85 2kr5 h ILE 50 CO 0.01 0.00 0.17 1.23 0.00 0.00 0.00 178.15 179.56 2kr5 h GLY 51 N -0.40 0.42 0.71 5.37 0.00 -1.37 0.10 103.07 107.91 2kr5 h GLY 51 Ca 0.09 -0.16 -0.10 0.00 0.00 0.00 0.00 47.33 47.16 2kr5 h GLY 51 CO -0.32 0.16 -0.32 0.23 0.00 0.00 0.00 176.54 176.29 2kr5 h SER 52 N 0.40 0.43 0.10 0.19 0.87 0.23 -3.16 113.55 112.62 2kr5 h SER 52 Ca 0.11 -0.63 -0.04 0.00 -1.23 0.00 0.00 61.79 60.00 2kr5 h SER 52 Cb -0.01 -0.13 -0.01 0.00 -0.44 0.00 0.00 62.40 61.82 2kr5 h SER 52 CO -0.02 0.98 -0.14 0.03 -0.53 0.00 0.00 176.83 177.16 2kr5 h ARG 53 N -0.11 0.08 -0.53 2.24 3.08 0.62 0.20 114.38 119.97 2kr5 h ARG 53 Ca -0.02 -0.02 0.11 0.00 0.07 0.00 0.00 59.98 60.12 2kr5 h ARG 53 Cb 0.96 -0.01 -0.09 0.00 0.08 0.00 0.00 29.97 30.91 2kr5 h ARG 53 CO 0.07 0.22 -0.01 0.74 -1.07 0.00 0.00 179.97 179.93 2kr5 h PHE 54 N 0.08 -0.05 0.20 3.04 0.04 -0.97 0.67 116.94 119.96 2kr5 h PHE 54 Ca 0.02 0.04 -0.34 0.00 2.80 0.00 0.00 57.97 60.49 2kr5 h PHE 54 Cb 0.30 0.10 0.02 0.00 2.20 0.00 0.00 35.95 38.57 2kr5 h PHE 54 CO 0.00 -0.13 -1.62 0.00 -0.60 0.00 0.00 178.31 175.96 2kr5 h ARG 55 N 0.11 0.42 0.02 1.51 3.08 -0.84 1.06 114.38 119.75 2kr5 h ARG 55 Ca 0.27 -0.72 -0.21 0.00 0.07 0.00 0.00 59.98 59.39 2kr5 h ARG 55 Cb 0.42 0.27 -0.03 0.00 0.08 0.00 0.00 29.97 30.71 2kr5 h ARG 55 CO -0.45 1.35 -1.14 0.93 -1.07 0.00 0.00 179.97 179.59 2kr5 h GLU 56 N 0.06 0.03 0.00 0.04 5.08 -0.68 -3.17 114.58 115.95 2kr5 h GLU 56 Ca -0.31 -0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 57.99 2kr5 h GLU 56 Cb 2.08 0.02 0.00 0.00 0.50 0.00 0.00 28.75 31.35 2kr5 h GLU 56 CO 0.20 1.03 -0.00 -0.44 -1.00 0.00 0.00 179.01 178.79 2kr5 h ASP 57 N -0.89 -0.01 0.00 1.42 3.32 -1.13 -3.41 116.42 115.72 2kr5 h ASP 57 Ca -0.30 -0.78 -0.01 0.00 0.02 0.00 0.00 57.03 55.96 2kr5 h ASP 57 Cb 1.34 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.88 2kr5 h ASP 57 CO -0.15 0.87 -0.17 -0.07 -1.72 0.00 0.00 179.24 178.01 2kr5 h LEU 58 N -0.98 0.00 0.00 1.55 4.07 -1.06 -3.50 115.31 115.39 2kr5 h LEU 58 Ca -0.00 -0.15 0.00 0.00 0.08 0.00 0.00 57.88 57.81 2kr5 h LEU 58 Cb 0.78 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.52 2kr5 h LEU 58 CO 0.00 0.66 0.00 0.61 -1.08 0.00 0.00 178.44 178.63 2kr5 n GLY 59 N 1.71 1.43 3.25 0.83 0.00 0.25 -4.99 105.19 107.67 2kr5 n GLY 59 Ca -0.04 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.55 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 6.16 -1.09 0.99 1.43 0.30 -4.89 118.68 121.58 2kr5 s LEU 60 Ca 0.00 -2.52 -0.08 0.00 -1.03 0.00 0.00 54.13 50.50 2kr5 s LEU 60 Cb 0.00 -2.09 0.27 0.00 0.03 0.00 0.00 46.19 44.40 2kr5 s LEU 60 CO 0.00 -0.57 1.08 -0.62 0.23 0.00 0.00 176.35 176.47 2kr5 s ASP 61 N 2.02 7.17 0.25 2.29 2.15 -1.26 -2.89 116.67 126.39 2kr5 s ASP 61 Ca 0.14 -3.63 0.05 0.00 0.43 0.00 0.00 52.55 49.54 2kr5 s ASP 61 Cb -0.17 -2.17 0.31 0.00 -0.30 0.00 0.00 42.92 40.59 2kr5 s ASP 61 CO -0.05 -0.27 1.60 -0.07 -0.17 0.00 0.00 175.17 176.21 2kr5 h LEU 62 N 6.56 0.25 0.00 -1.34 3.38 -1.94 -3.48 115.31 118.74 2kr5 h LEU 62 Ca 0.18 -0.13 0.00 0.00 0.09 0.00 0.00 57.88 58.01 2kr5 h LEU 62 Cb 0.86 -0.07 0.00 0.00 0.09 0.00 0.00 40.66 41.54 2kr5 h LEU 62 CO 1.00 0.75 0.00 0.61 0.09 0.00 0.00 178.44 180.89 2kr5 n GLY 63 N 0.14 1.57 0.05 0.83 0.00 -1.26 -4.72 105.19 101.80 2kr5 n GLY 63 Ca -0.02 -0.76 0.13 0.00 0.00 0.00 0.00 46.02 45.37 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 -0.40 0.15 -1.27 1.61 -0.04 -1.26 -3.91 135.00 129.88 2kr5 n PRO 64 Ca 0.00 0.09 0.03 0.00 -0.04 0.00 0.00 63.50 63.58 2kr5 n PRO 64 Cb 0.00 -1.64 0.10 0.00 -0.04 0.00 0.00 33.50 31.92 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 -1.88 1.00 -3.36 0.54 2.13 -1.26 -5.02 120.64 112.79 2kr5 n GLU 65 Ca 0.06 -2.78 -0.39 0.00 0.66 0.00 0.00 57.16 54.71 2kr5 n GLU 65 Cb 0.39 -0.91 -0.09 0.00 0.27 0.00 0.00 31.44 31.10 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 -1.81 3.26 -0.06 4.31 5.36 -1.25 -5.06 117.98 122.72 2kr5 s PHE 66 Ca 0.36 0.46 0.03 0.00 -0.96 0.00 0.00 56.93 56.83 2kr5 s PHE 66 Cb 0.38 -2.60 0.01 0.00 -0.34 0.00 0.00 43.02 40.47 2kr5 s PHE 66 CO -0.11 -0.23 -0.15 0.45 -1.46 0.00 0.00 175.22 173.72 2kr5 s SER 67 N 1.59 2.08 0.24 6.13 0.15 -1.26 -4.74 113.70 117.89 2kr5 s SER 67 Ca 0.16 -0.35 -0.06 0.00 0.70 0.00 0.00 55.95 56.40 2kr5 s SER 67 Cb -0.16 -0.84 0.29 0.00 -1.71 0.00 0.00 66.02 63.60 2kr5 s SER 67 CO 0.10 0.09 1.88 -0.07 1.20 0.00 0.00 173.24 176.43 2kr5 h LEU 68 N 6.69 0.93 -0.63 3.45 3.38 -1.87 -1.65 115.31 125.62 2kr5 h LEU 68 Ca -0.29 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.67 2kr5 h LEU 68 Cb 1.19 -0.20 0.00 0.00 0.09 0.00 0.00 40.66 41.74 2kr5 h LEU 68 CO 0.48 0.63 0.00 0.33 0.09 0.00 0.00 178.44 179.97 2kr5 n PHE 69 N -4.54 0.38 -0.07 1.13 7.35 -1.26 -0.24 117.46 120.20 2kr5 n PHE 69 Ca 0.11 0.18 -0.11 0.00 -0.76 0.00 0.00 57.45 56.88 2kr5 n PHE 69 Cb 0.11 -0.80 -0.06 0.00 0.35 0.00 0.00 39.48 39.08 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 0.76 -1.68 -2.13 5.41 -0.70 -4.82 119.36 114.32 2kr5 n ILE 70 Ca 0.00 -0.27 0.05 0.00 1.00 0.00 0.00 62.75 63.53 2kr5 n ILE 70 Cb 0.06 -1.14 0.07 0.00 -0.71 0.00 0.00 39.64 37.93 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 -3.06 1.14 -3.46 4.38 8.00 -0.71 -4.93 116.55 117.92 2kr5 n ASP 71 Ca -0.24 -2.59 -0.22 0.00 0.71 0.00 0.00 54.79 52.45 2kr5 n ASP 71 Cb 0.74 -0.33 -0.12 0.00 -0.02 0.00 0.00 41.12 41.39 2kr5 n ASP 71 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kr5 n THR 73 N 5.23 1.51 -2.84 0.00 -2.24 -1.26 -4.40 114.28 110.28 2kr5 n THR 73 Ca -0.03 -0.01 -0.19 0.00 -2.27 0.00 0.00 64.05 61.55 2kr5 n THR 73 Cb 0.44 -2.09 0.08 0.00 -2.10 0.00 0.00 70.33 66.66 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 -4.45 0.00 0.11 4.28 -2.24 -1.26 -0.29 114.28 110.42 2kr5 n THR 74 Ca -0.30 -1.59 -0.23 0.00 -2.27 0.00 0.00 64.05 59.66 2kr5 n THR 74 Cb 0.63 -0.73 -0.15 0.00 -2.10 0.00 0.00 70.33 67.98 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 -0.20 1.28 0.00 2.28 2.07 -1.73 -3.21 116.25 116.74 2kr5 h VAL 75 Ca -0.26 -2.62 -0.01 0.00 0.82 0.00 0.00 66.70 64.63 2kr5 h VAL 75 Cb 1.10 3.03 -0.00 0.00 -1.52 0.00 0.00 31.29 33.90 2kr5 h VAL 75 CO 0.33 0.79 -0.02 -0.09 0.02 0.00 0.00 177.57 178.60 2kr5 h ARG 76 N -0.01 0.00 -0.41 1.57 9.65 -1.85 -0.22 114.38 123.12 2kr5 h ARG 76 Ca -0.25 0.00 0.05 0.00 -1.10 0.00 0.00 59.98 58.68 2kr5 h ARG 76 Cb 2.01 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 30.57 2kr5 h ARG 76 CO 0.22 0.02 0.27 0.00 2.80 0.00 0.00 179.97 183.29 2kr5 h ALA 77 N 1.98 1.93 0.03 2.80 0.00 -1.92 0.44 119.26 124.52 2kr5 h ALA 77 Ca -0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 54.91 54.82 2kr5 h ALA 77 Cb 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.75 2kr5 h ALA 77 CO 0.00 0.00 -0.35 1.25 0.00 0.00 0.00 179.25 180.16 2kr5 h LEU 78 N 0.35 0.11 0.26 0.00 6.46 -1.19 -3.16 115.31 118.14 2kr5 h LEU 78 Ca 0.17 -0.94 0.01 0.00 -0.12 0.00 0.00 57.88 57.01 2kr5 h LEU 78 Cb 0.24 -0.04 -0.04 0.00 -0.73 0.00 0.00 40.66 40.10 2kr5 h LEU 78 CO -0.04 1.15 -0.42 0.11 -0.62 0.00 0.00 178.44 178.62 2kr5 h LYS 79 N -0.85 -0.72 0.00 1.25 1.79 -0.74 -2.31 116.57 114.99 2kr5 h LYS 79 Ca -0.08 0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.44 2kr5 h LYS 79 Cb 1.19 0.16 0.00 0.00 -1.58 0.00 0.00 32.23 32.00 2kr5 h LYS 79 CO 0.01 -0.48 0.00 0.22 -1.08 0.00 0.00 179.45 178.12 2kr5 h ASP 80 N -0.75 0.00 -0.09 0.86 3.58 -0.32 -2.80 116.42 116.91 2kr5 h ASP 80 Ca -0.01 0.00 -0.13 0.00 0.42 0.00 0.00 57.03 57.31 2kr5 h ASP 80 Cb 0.72 0.00 0.01 0.00 1.72 0.00 0.00 39.33 41.78 2kr5 h ASP 80 CO -0.16 0.00 -0.47 0.15 -2.88 0.00 0.00 179.24 175.88 2kr5 h PHE 81 N 0.00 0.64 -0.08 0.28 3.57 -1.43 0.12 116.94 120.04 2kr5 h PHE 81 Ca 0.00 -0.29 -0.13 0.00 3.53 0.00 0.00 57.97 61.08 2kr5 h PHE 81 Cb 0.60 -0.10 -0.01 0.00 2.79 0.00 0.00 35.95 39.23 2kr5 h PHE 81 CO 0.00 1.06 -0.54 0.52 -2.23 0.00 0.00 178.31 177.12 2kr5 h MET 82 N 0.04 0.24 0.14 1.11 2.86 -1.16 -2.52 114.93 115.63 2kr5 h MET 82 Ca -0.03 -0.15 -0.18 0.00 -2.06 0.00 0.00 59.70 57.28 2kr5 h MET 82 Cb 1.12 0.01 0.02 0.00 0.06 0.00 0.00 31.60 32.82 2kr5 h MET 82 CO 0.10 0.72 -0.80 -0.07 1.06 0.00 0.00 176.91 177.92 2kr5 h LEU 83 N 0.19 0.46 -6.88 1.22 4.07 -1.59 -2.86 115.31 109.91 2kr5 h LEU 83 Ca 0.00 -0.96 -0.72 0.00 0.08 0.00 0.00 57.88 56.29 2kr5 h LEU 83 Cb 1.00 -0.15 -0.34 0.00 1.08 0.00 0.00 40.66 42.25 2kr5 h LEU 83 CO 0.08 1.38 0.10 0.61 -1.08 0.00 0.00 178.44 179.53 2kr5 n GLY 84 N 1.67 4.68 1.67 0.83 0.00 0.41 -4.57 105.19 109.88 2kr5 n GLY 84 Ca -0.14 -2.67 -0.12 0.00 0.00 0.00 0.00 46.02 43.09 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 1.58 5.03 -0.08 1.61 7.64 -0.96 -3.94 113.62 124.51 2kr5 n SER 85 Ca 0.26 -2.80 -0.11 0.00 1.01 0.00 0.00 58.87 57.23 2kr5 n SER 85 Cb 0.37 -0.89 -0.15 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 0.30 -0.94 0.00 0.23 0.00 -1.26 -2.59 105.19 100.92 2kr5 n GLY 86 Ca 0.23 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2kr5 n GLY 86 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 2kr5 n ASP 87 N -2.90 0.63 0.00 1.61 -0.08 -1.25 -5.00 116.55 109.56 2kr5 n ASP 87 Ca -0.29 -0.58 0.00 0.00 -1.51 0.00 0.00 54.79 52.41 2kr5 n ASP 87 Cb 1.11 0.00 0.00 0.00 2.34 0.00 0.00 41.12 44.57 2kr5 n ASP 87 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 2kr5 n ALA 88 N -3.00 1.48 0.00 -1.67 0.00 -1.26 -5.05 120.51 111.00 2kr5 n ALA 88 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2kr5 n ALA 88 Cb 0.00 0.03 0.00 0.00 0.00 0.00 0.00 19.45 19.48 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91