#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 3.57 -0.15 0.00 1.00 -1.26 -4.99 119.30 117.46 2kr5 s MET 2 Ca 0.00 0.32 0.01 0.00 0.00 0.00 0.00 55.69 56.03 2kr5 s MET 2 Cb 0.00 -3.99 0.02 0.00 0.00 0.00 0.00 34.83 30.86 2kr5 s MET 2 CO 0.00 -1.60 -0.19 0.00 0.00 0.00 0.00 175.02 173.23 2kr5 s ALA 3 N 4.80 2.13 -0.10 3.03 0.00 -1.26 -5.07 121.76 125.29 2kr5 s ALA 3 Ca 0.44 -1.06 -0.03 0.00 0.00 0.00 0.00 51.96 51.31 2kr5 s ALA 3 Cb -0.07 -1.05 0.05 0.00 0.00 0.00 0.00 23.12 22.04 2kr5 s ALA 3 CO 0.27 -0.22 0.16 0.21 0.00 0.00 0.00 175.76 176.18 2kr5 s LYS 4 N 1.14 0.05 -0.27 0.00 2.20 -1.26 -4.99 119.74 116.61 2kr5 s LYS 4 Ca -0.00 0.48 -0.38 0.00 -0.36 0.00 0.00 55.97 55.71 2kr5 s LYS 4 Cb -0.14 -0.47 0.16 0.00 -1.51 0.00 0.00 37.83 35.87 2kr5 s LYS 4 CO -0.08 -0.37 1.40 0.20 -0.36 0.00 0.00 175.35 176.14 2kr5 s GLY 5 N 2.28 -0.23 -0.03 5.54 0.00 -1.26 -1.33 107.32 112.29 2kr5 s GLY 5 Ca 0.04 1.81 -0.06 0.00 0.00 0.00 0.00 44.72 46.51 2kr5 s GLY 5 CO -0.06 0.59 0.40 -2.08 0.00 0.00 0.00 173.10 171.94 2kr5 h VAL 6 N 2.00 0.00 0.00 1.40 2.07 -1.68 -3.47 116.25 116.56 2kr5 h VAL 6 Ca -0.05 -0.36 0.00 0.00 0.82 0.00 0.00 66.70 67.11 2kr5 h VAL 6 Cb 1.13 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.90 2kr5 h VAL 6 CO 0.20 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.40 2kr5 n GLY 7 N 0.89 -0.10 3.49 2.17 0.00 0.18 -5.00 105.19 106.81 2kr5 n GLY 7 Ca -0.03 -0.75 -0.25 0.00 0.00 0.00 0.00 46.02 44.99 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 2.62 0.80 1.61 -7.23 -1.25 -4.98 120.40 111.97 2kr5 s VAL 8 Ca 0.00 -2.18 -0.10 0.00 -1.81 0.00 0.00 61.98 57.89 2kr5 s VAL 8 Cb 0.00 -2.34 0.11 0.00 0.56 0.00 0.00 36.38 34.71 2kr5 s VAL 8 CO 0.00 -0.29 1.13 -0.94 -0.31 0.00 0.00 175.10 174.69 2kr5 s SER 9 N -3.23 4.25 0.39 4.85 1.04 -1.26 -4.89 113.70 114.85 2kr5 s SER 9 Ca 0.27 0.40 0.28 0.00 0.48 0.00 0.00 55.95 57.38 2kr5 s SER 9 Cb -0.06 -0.82 1.27 0.00 0.10 0.00 0.00 66.02 66.50 2kr5 s SER 9 CO 0.14 -2.00 1.85 -0.55 0.98 0.00 0.00 173.24 173.67 2kr5 h ASN 10 N -0.97 0.00 -0.17 7.02 7.08 -2.01 -1.56 115.58 124.97 2kr5 h ASN 10 Ca -0.44 0.00 -0.04 0.00 -3.08 0.00 0.00 56.30 52.75 2kr5 h ASN 10 Cb 1.29 0.00 -0.01 0.00 -2.08 0.00 0.00 38.32 37.53 2kr5 h ASN 10 CO 0.54 0.00 -0.03 -0.08 -2.08 0.00 0.00 177.43 175.78 2kr5 h GLU 11 N 0.00 0.32 -0.27 4.14 4.57 -1.99 -0.79 114.58 120.56 2kr5 h GLU 11 Ca 0.00 -0.12 -0.08 0.00 -1.18 0.00 0.00 59.36 57.98 2kr5 h GLU 11 Cb 0.32 -0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 28.88 2kr5 h GLU 11 CO 0.00 0.58 -0.18 0.87 -1.18 0.00 0.00 179.01 179.10 2kr5 h LYS 12 N 0.04 0.48 0.00 1.92 6.56 -1.72 -0.67 116.57 123.17 2kr5 h LYS 12 Ca 0.04 -0.15 -0.06 0.00 -1.06 0.00 0.00 60.65 59.42 2kr5 h LYS 12 Cb 0.46 -0.04 -0.01 0.00 -0.57 0.00 0.00 32.23 32.07 2kr5 h LYS 12 CO 0.02 0.64 -0.27 1.25 -2.06 0.00 0.00 179.45 179.03 2kr5 h LEU 13 N 0.44 0.00 0.00 2.94 5.85 -1.14 0.40 115.31 123.79 2kr5 h LEU 13 Ca 0.07 0.00 -0.21 0.00 0.84 0.00 0.00 57.88 58.58 2kr5 h LEU 13 Cb 0.56 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.56 2kr5 h LEU 13 CO 0.04 0.27 -1.18 -0.78 -0.34 0.00 0.00 178.44 176.44 2kr5 h ASP 14 N 0.00 0.00 0.88 1.25 3.58 -0.47 -3.34 116.42 118.32 2kr5 h ASP 14 Ca -0.00 0.00 -0.23 0.00 0.42 0.00 0.00 57.03 57.22 2kr5 h ASP 14 Cb 0.60 0.00 -0.03 0.00 1.72 0.00 0.00 39.33 41.62 2kr5 h ASP 14 CO 0.03 0.88 -1.14 0.00 -2.88 0.00 0.00 179.24 176.14 2kr5 h ALA 15 N 1.12 0.39 -0.48 -0.78 0.00 -0.62 -3.30 119.26 115.59 2kr5 h ALA 15 Ca -0.11 -1.00 -0.05 0.00 0.00 0.00 0.00 54.91 53.75 2kr5 h ALA 15 Cb 1.77 -0.03 -0.02 0.00 0.00 0.00 0.00 17.79 19.50 2kr5 h ALA 15 CO 0.10 1.28 0.09 -0.24 0.00 0.00 0.00 179.25 180.47 2kr5 h VAL 16 N 0.01 1.25 0.00 0.00 3.04 -1.07 -2.86 116.25 116.62 2kr5 h VAL 16 Ca -0.07 -0.90 -0.03 0.00 -1.01 0.00 0.00 66.70 64.69 2kr5 h VAL 16 Cb 1.83 0.91 -0.00 0.00 -2.01 0.00 0.00 31.29 32.01 2kr5 h VAL 16 CO 0.13 0.32 -0.16 0.24 -1.01 0.00 0.00 177.57 177.09 2kr5 h MET 17 N 0.66 0.00 0.00 4.17 2.07 -1.67 -0.17 114.93 119.98 2kr5 h MET 17 Ca 0.15 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.78 2kr5 h MET 17 Cb 0.38 0.00 0.00 0.00 -1.87 0.00 0.00 31.60 30.11 2kr5 h MET 17 CO 0.01 0.16 -0.40 0.07 1.07 0.00 0.00 176.91 177.81 2kr5 h ARG 18 N 0.00 0.00 0.00 1.72 0.11 -1.62 0.90 114.38 115.50 2kr5 h ARG 18 Ca -0.00 0.00 -0.18 0.00 0.10 0.00 0.00 59.98 59.90 2kr5 h ARG 18 Cb 0.30 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 31.35 2kr5 h ARG 18 CO 0.02 0.00 -0.90 0.28 0.10 0.00 0.00 179.97 179.47 2kr5 h VAL 19 N 0.00 1.28 0.01 0.08 2.07 -0.99 -3.05 116.25 115.65 2kr5 h VAL 19 Ca 0.00 -2.86 -0.23 0.00 0.82 0.00 0.00 66.70 64.43 2kr5 h VAL 19 Cb 0.97 2.62 0.00 0.00 -1.52 0.00 0.00 31.29 33.37 2kr5 h VAL 19 CO 0.00 0.73 -0.97 0.58 0.02 0.00 0.00 177.57 177.93 2kr5 h VAL 20 N 0.00 1.39 0.13 2.57 2.07 -0.95 -3.02 116.25 118.44 2kr5 h VAL 20 Ca -0.04 -2.46 -0.01 0.00 0.82 0.00 0.00 66.70 65.02 2kr5 h VAL 20 Cb 1.64 2.44 0.00 0.00 -1.52 0.00 0.00 31.29 33.85 2kr5 h VAL 20 CO 0.10 0.74 -0.06 0.77 0.02 0.00 0.00 177.57 179.13 2kr5 h SER 21 N 0.24 -0.15 0.04 0.57 4.64 -0.85 0.37 113.55 118.41 2kr5 h SER 21 Ca -0.09 -0.11 0.01 0.00 -0.47 0.00 0.00 61.79 61.14 2kr5 h SER 21 Cb 1.61 0.04 -0.02 0.00 -0.31 0.00 0.00 62.40 63.71 2kr5 h SER 21 CO 0.17 0.02 -0.13 -0.33 -0.87 0.00 0.00 176.83 175.69 2kr5 h GLU 22 N -0.31 -0.23 -0.08 4.77 4.39 -1.63 0.60 114.58 122.09 2kr5 h GLU 22 Ca -0.02 0.02 -0.08 0.00 0.34 0.00 0.00 59.36 59.62 2kr5 h GLU 22 Cb 0.25 0.05 0.00 0.00 -0.10 0.00 0.00 28.75 28.95 2kr5 h GLU 22 CO 0.03 -0.15 -0.24 0.93 -1.16 0.00 0.00 179.01 178.41 2kr5 h GLU 23 N -0.24 0.31 -0.12 2.33 4.39 -1.51 -3.31 114.58 116.43 2kr5 h GLU 23 Ca 0.03 -0.22 -0.22 0.00 0.34 0.00 0.00 59.36 59.29 2kr5 h GLU 23 Cb 0.27 0.04 0.01 0.00 -0.10 0.00 0.00 28.75 28.96 2kr5 h GLU 23 CO -0.09 0.84 -0.79 0.77 -1.16 0.00 0.00 179.01 178.58 2kr5 h SER 24 N -0.17 0.80 0.00 1.42 0.02 -0.94 -3.48 113.55 111.21 2kr5 h SER 24 Ca -0.01 -0.54 0.00 0.00 -0.84 0.00 0.00 61.79 60.41 2kr5 h SER 24 Cb 0.86 -0.24 0.00 0.00 0.14 0.00 0.00 62.40 63.17 2kr5 h SER 24 CO 0.05 1.32 0.00 0.61 -1.14 0.00 0.00 176.83 177.67 2kr5 n GLY 25 N 0.69 0.58 3.65 -3.77 0.00 0.20 -5.04 105.19 101.49 2kr5 n GLY 25 Ca -0.07 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.57 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 5.16 0.48 -0.61 1.01 -1.18 -5.01 121.20 119.05 2kr5 s ILE 26 Ca 0.00 0.74 -0.22 0.00 0.00 0.00 0.00 60.65 61.16 2kr5 s ILE 26 Cb 0.00 -3.75 -0.08 0.00 0.01 0.00 0.00 42.46 38.63 2kr5 s ILE 26 CO 0.00 0.19 1.03 0.00 0.00 0.00 0.00 174.94 176.16 2kr5 n ALA 27 N 4.87 0.35 -0.25 9.38 0.00 -1.26 -4.15 120.51 129.45 2kr5 n ALA 27 Ca -0.07 0.16 0.10 0.00 0.00 0.00 0.00 53.44 53.63 2kr5 n ALA 27 Cb 0.51 -2.12 0.37 0.00 0.00 0.00 0.00 19.45 18.21 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 1.27 0.66 -0.06 0.00 5.85 -1.92 0.26 115.31 121.36 2kr5 h LEU 28 Ca -0.46 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.29 2kr5 h LEU 28 Cb 1.34 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 42.27 2kr5 h LEU 28 CO 0.55 0.36 0.00 -0.62 -0.34 0.00 0.00 178.44 178.39 2kr5 n GLU 29 N -4.53 0.03 -0.01 1.25 -0.58 -1.26 -2.49 120.64 113.04 2kr5 n GLU 29 Ca 0.16 0.17 0.02 0.00 -0.42 0.00 0.00 57.16 57.09 2kr5 n GLU 29 Cb 0.41 -1.55 0.03 0.00 -0.57 0.00 0.00 31.44 29.75 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 -1.61 0.32 -2.32 3.49 1.02 0.67 -4.93 120.64 117.28 2kr5 n GLU 30 Ca 0.05 -0.97 -0.38 0.00 -0.02 0.00 0.00 57.16 55.84 2kr5 n GLU 30 Cb 0.25 -1.09 -0.03 0.00 -0.02 0.00 0.00 31.44 30.55 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 -0.51 3.25 0.17 -4.62 0.20 0.15 -4.85 118.68 112.47 2kr5 s LEU 31 Ca 0.06 -0.35 0.05 0.00 0.69 0.00 0.00 54.13 54.58 2kr5 s LEU 31 Cb 0.04 -2.55 -0.04 0.00 -0.43 0.00 0.00 46.19 43.21 2kr5 s LEU 31 CO 0.06 -2.09 0.11 0.42 -0.29 0.00 0.00 176.35 174.56 2kr5 s THR 32 N 7.31 4.36 -1.63 3.68 -4.23 -1.26 -4.99 115.64 118.87 2kr5 s THR 32 Ca 0.52 -1.14 0.26 0.00 -1.18 0.00 0.00 61.69 60.15 2kr5 s THR 32 Cb -0.08 -3.22 0.56 0.00 1.34 0.00 0.00 72.50 71.09 2kr5 s THR 32 CO 0.11 -0.11 1.89 0.47 -0.54 0.00 0.00 174.62 176.44 2kr5 n ASP 33 N -0.31 0.00 -0.08 3.99 8.00 -1.26 -1.82 116.55 125.06 2kr5 n ASP 33 Ca -0.08 -0.35 0.14 0.00 0.71 0.00 0.00 54.79 55.21 2kr5 n ASP 33 Cb 0.55 -0.18 0.57 0.00 -0.02 0.00 0.00 41.12 42.03 2kr5 n ASP 33 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 2kr5 n ASP 34 N -1.18 0.40 -4.82 -2.24 9.92 -1.26 -4.20 116.55 113.16 2kr5 n ASP 34 Ca 0.15 -0.36 -0.33 0.00 -0.53 0.00 0.00 54.79 53.72 2kr5 n ASP 34 Cb 0.16 -0.10 -0.06 0.00 -0.64 0.00 0.00 41.12 40.48 2kr5 n ASP 34 CO 0.00 0.00 0.00 -0.44 0.13 0.00 0.00 177.20 176.89 2kr5 s SER 35 N -2.63 6.85 -0.12 -2.24 0.01 -0.76 -4.98 113.70 109.83 2kr5 s SER 35 Ca 0.24 1.69 0.01 0.00 1.31 0.00 0.00 55.95 59.20 2kr5 s SER 35 Cb 0.20 -2.54 0.02 0.00 0.21 0.00 0.00 66.02 63.91 2kr5 s SER 35 CO 0.51 -0.43 -0.14 0.21 0.41 0.00 0.00 173.24 173.81 2kr5 s ASN 36 N -2.29 2.43 0.14 2.44 3.84 -1.26 -2.23 114.94 118.02 2kr5 s ASN 36 Ca 0.62 -0.42 -0.18 0.00 0.21 0.00 0.00 52.86 53.09 2kr5 s ASN 36 Cb -0.10 -1.06 0.03 0.00 -0.55 0.00 0.00 41.25 39.57 2kr5 s ASN 36 CO 0.16 -0.03 1.73 -0.26 -2.79 0.00 0.00 177.10 175.92 2kr5 h PHE 37 N 7.70 0.08 -0.04 0.43 0.04 -0.89 0.47 116.94 124.74 2kr5 h PHE 37 Ca -0.33 0.02 -0.11 0.00 2.80 0.00 0.00 57.97 60.34 2kr5 h PHE 37 Cb 1.16 0.01 -0.01 0.00 2.20 0.00 0.00 35.95 39.30 2kr5 h PHE 37 CO 0.48 0.01 -0.50 0.00 -0.60 0.00 0.00 178.31 177.69 2kr5 h ALA 38 N 1.22 1.10 -0.10 2.45 0.00 -1.84 -1.09 119.26 121.00 2kr5 h ALA 38 Ca 0.14 -0.47 -0.14 0.00 0.00 0.00 0.00 54.91 54.45 2kr5 h ALA 38 Cb 0.15 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 2kr5 h ALA 38 CO -0.19 0.64 -0.54 0.22 0.00 0.00 0.00 179.25 179.38 2kr5 h ASP 39 N 0.07 0.32 1.95 0.00 3.58 -1.72 -3.04 116.42 117.59 2kr5 h ASP 39 Ca 0.00 -0.17 -0.01 0.00 0.42 0.00 0.00 57.03 57.28 2kr5 h ASP 39 Cb 0.92 -0.09 -0.00 0.00 1.72 0.00 0.00 39.33 41.87 2kr5 h ASP 39 CO 0.07 0.80 -0.03 0.24 -2.88 0.00 0.00 179.24 177.44 2kr5 h MET 40 N 0.23 0.00 0.00 0.28 2.86 -0.62 -3.47 114.93 114.20 2kr5 h MET 40 Ca 0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 2kr5 h MET 40 Cb 1.02 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.68 2kr5 h MET 40 CO 0.09 0.03 0.00 0.41 1.06 0.00 0.00 176.91 178.49 2kr5 n GLY 41 N 1.09 1.72 3.59 8.32 0.00 -0.95 -5.06 105.19 113.90 2kr5 n GLY 41 Ca 0.04 0.00 -0.43 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 4.08 0.95 -0.61 -1.09 -0.46 -5.03 121.20 117.05 2kr5 s ILE 42 Ca 0.00 1.03 -0.15 0.00 -2.23 0.00 0.00 60.65 59.30 2kr5 s ILE 42 Cb 0.00 -4.67 0.17 0.00 -1.58 0.00 0.00 42.46 36.38 2kr5 s ILE 42 CO 0.00 -1.20 1.22 -1.81 -1.23 0.00 0.00 174.94 171.92 2kr5 s ASP 43 N 2.81 3.22 0.54 3.58 1.01 -1.26 -4.68 116.67 121.89 2kr5 s ASP 43 Ca 0.46 0.60 0.32 0.00 0.71 0.00 0.00 52.55 54.64 2kr5 s ASP 43 Cb -0.07 -0.90 1.34 0.00 1.01 0.00 0.00 42.92 44.29 2kr5 s ASP 43 CO 0.28 -2.69 1.98 0.77 0.21 0.00 0.00 175.17 175.72 2kr5 h SER 44 N -1.60 0.00 0.38 0.27 4.64 -1.95 -0.62 113.55 114.66 2kr5 h SER 44 Ca -0.46 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.85 2kr5 h SER 44 Cb 1.29 0.00 -0.02 0.00 -0.31 0.00 0.00 62.40 63.36 2kr5 h SER 44 CO 0.50 0.04 -0.41 0.25 -0.87 0.00 0.00 176.83 176.33 2kr5 h LEU 45 N 0.00 -1.15 -0.74 5.97 7.12 -1.99 0.24 115.31 124.77 2kr5 h LEU 45 Ca -0.00 0.10 -0.07 0.00 0.13 0.00 0.00 57.88 58.03 2kr5 h LEU 45 Cb 0.52 0.38 -0.03 0.00 -0.53 0.00 0.00 40.66 41.01 2kr5 h LEU 45 CO 0.00 -0.53 0.15 0.28 -0.13 0.00 0.00 178.44 178.21 2kr5 h SER 46 N -0.80 1.06 -0.96 1.25 0.02 -1.85 -1.55 113.55 110.73 2kr5 h SER 46 Ca -0.05 -0.23 0.03 0.00 -0.84 0.00 0.00 61.79 60.70 2kr5 h SER 46 Cb 0.70 -0.28 -0.05 0.00 0.14 0.00 0.00 62.40 62.91 2kr5 h SER 46 CO -0.07 1.02 0.62 0.28 -1.14 0.00 0.00 176.83 177.55 2kr5 h SER 47 N 1.05 1.05 -0.22 3.07 0.02 -1.00 0.21 113.55 117.73 2kr5 h SER 47 Ca 0.22 -0.01 -0.20 0.00 -0.84 0.00 0.00 61.79 60.95 2kr5 h SER 47 Cb 0.39 -0.24 0.01 0.00 0.14 0.00 0.00 62.40 62.69 2kr5 h SER 47 CO 0.01 0.73 -0.64 -0.03 -1.14 0.00 0.00 176.83 175.75 2kr5 h MET 48 N 1.22 0.82 0.03 3.45 -1.53 -0.22 -2.38 114.93 116.33 2kr5 h MET 48 Ca 0.37 -0.59 -0.00 0.00 -3.44 0.00 0.00 59.70 56.04 2kr5 h MET 48 Cb -0.03 0.10 0.00 0.00 -0.55 0.00 0.00 31.60 31.12 2kr5 h MET 48 CO -0.11 1.21 -0.01 0.28 0.14 0.00 0.00 176.91 178.42 2kr5 h VAL 49 N 0.58 1.10 0.03 -5.77 2.07 -0.74 0.98 116.25 114.50 2kr5 h VAL 49 Ca -0.02 -0.40 0.03 0.00 0.82 0.00 0.00 66.70 67.13 2kr5 h VAL 49 Cb 1.26 1.37 -0.04 0.00 -1.52 0.00 0.00 31.29 32.36 2kr5 h VAL 49 CO 0.14 0.10 -0.28 0.40 0.02 0.00 0.00 177.57 177.95 2kr5 h ILE 50 N -0.21 0.38 -0.66 4.57 2.04 -0.65 0.19 117.51 123.17 2kr5 h ILE 50 Ca -0.00 0.00 0.05 0.00 1.00 0.00 0.00 64.86 65.90 2kr5 h ILE 50 Cb 0.20 0.38 -0.04 0.00 -0.74 0.00 0.00 36.82 36.62 2kr5 h ILE 50 CO 0.01 0.00 0.44 1.23 0.00 0.00 0.00 178.15 179.82 2kr5 h GLY 51 N -0.44 0.87 0.91 5.37 0.00 -1.35 -0.14 103.07 108.29 2kr5 h GLY 51 Ca 0.05 -0.29 -0.02 0.00 0.00 0.00 0.00 47.33 47.08 2kr5 h GLY 51 CO -0.22 0.24 0.11 0.23 0.00 0.00 0.00 176.54 176.90 2kr5 h SER 52 N 0.73 0.43 0.25 0.19 0.87 -0.01 -2.86 113.55 113.14 2kr5 h SER 52 Ca 0.27 -0.18 -0.03 0.00 -1.23 0.00 0.00 61.79 60.62 2kr5 h SER 52 Cb 0.17 -0.11 -0.00 0.00 -0.44 0.00 0.00 62.40 62.01 2kr5 h SER 52 CO -0.08 0.49 -0.16 0.03 -0.53 0.00 0.00 176.83 176.57 2kr5 h ARG 53 N 0.34 0.00 -0.81 2.24 3.08 0.71 0.15 114.38 120.09 2kr5 h ARG 53 Ca 0.10 0.00 0.07 0.00 0.07 0.00 0.00 59.98 60.22 2kr5 h ARG 53 Cb 0.20 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 30.19 2kr5 h ARG 53 CO -0.01 0.16 0.48 0.74 -1.07 0.00 0.00 179.97 180.28 2kr5 h PHE 54 N 0.00 0.89 0.24 3.04 0.04 -0.85 0.52 116.94 120.81 2kr5 h PHE 54 Ca -0.00 0.03 -0.33 0.00 2.80 0.00 0.00 57.97 60.47 2kr5 h PHE 54 Cb 0.33 -0.28 0.03 0.00 2.20 0.00 0.00 35.95 38.24 2kr5 h PHE 54 CO 0.00 0.43 -1.46 0.00 -0.60 0.00 0.00 178.31 176.68 2kr5 h ARG 55 N 0.87 0.50 0.02 1.51 3.08 -0.81 0.72 114.38 120.26 2kr5 h ARG 55 Ca 0.36 -0.86 -0.21 0.00 0.07 0.00 0.00 59.98 59.35 2kr5 h ARG 55 Cb 0.22 0.32 -0.02 0.00 0.08 0.00 0.00 29.97 30.56 2kr5 h ARG 55 CO -0.19 1.41 -1.12 0.93 -1.07 0.00 0.00 179.97 179.93 2kr5 h GLU 56 N 0.14 0.05 0.08 0.04 5.08 -0.66 -3.02 114.58 116.28 2kr5 h GLU 56 Ca -0.24 -0.08 -0.13 0.00 -1.00 0.00 0.00 59.36 57.91 2kr5 h GLU 56 Cb 2.15 0.03 0.01 0.00 0.50 0.00 0.00 28.75 31.43 2kr5 h GLU 56 CO 0.27 1.04 -0.59 -0.44 -1.00 0.00 0.00 179.01 178.28 2kr5 h ASP 57 N -0.85 0.25 0.36 1.42 3.32 -0.20 -3.39 116.42 117.33 2kr5 h ASP 57 Ca -0.29 -0.93 -0.11 0.00 0.02 0.00 0.00 57.03 55.72 2kr5 h ASP 57 Cb 1.36 -0.08 -0.02 0.00 0.22 0.00 0.00 39.33 40.81 2kr5 h ASP 57 CO -0.13 1.27 -1.74 0.18 -1.72 0.00 0.00 179.24 177.11 2kr5 n LEU 58 N -4.31 0.37 -0.09 1.55 4.32 -0.73 -5.00 117.00 113.12 2kr5 n LEU 58 Ca -0.15 0.16 0.00 0.00 -0.02 0.00 0.00 56.01 56.00 2kr5 n LEU 58 Cb 0.69 0.10 0.00 0.00 -1.62 0.00 0.00 43.42 42.59 2kr5 n LEU 58 CO 0.40 0.09 0.00 0.61 -1.22 0.00 0.00 177.39 177.27 2kr5 n GLY 59 N 1.37 0.78 3.63 -0.72 0.00 0.53 -4.97 105.19 105.81 2kr5 n GLY 59 Ca -0.10 -0.66 -0.41 0.00 0.00 0.00 0.00 46.02 44.85 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 -0.18 4.07 -1.22 0.99 1.43 0.22 -4.92 118.68 119.08 2kr5 s LEU 60 Ca 0.00 0.82 -0.18 0.00 -1.03 0.00 0.00 54.13 53.74 2kr5 s LEU 60 Cb 0.00 -2.96 0.09 0.00 0.03 0.00 0.00 46.19 43.36 2kr5 s LEU 60 CO 0.00 -0.41 1.59 -0.62 0.23 0.00 0.00 176.35 177.15 2kr5 s ASP 61 N 1.41 6.83 0.00 2.29 -1.08 -1.26 -3.65 116.67 121.21 2kr5 s ASP 61 Ca 0.29 -2.41 0.00 0.00 -0.52 0.00 0.00 52.55 49.91 2kr5 s ASP 61 Cb -0.15 -2.53 0.00 0.00 -1.46 0.00 0.00 42.92 38.78 2kr5 s ASP 61 CO 0.08 -1.12 0.00 0.18 0.52 0.00 0.00 175.17 174.84 2kr5 n LEU 62 N 7.73 0.00 0.00 -1.34 4.77 -1.26 -5.11 117.00 121.78 2kr5 n LEU 62 Ca 0.42 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.40 2kr5 n LEU 62 Cb 0.46 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.55 2kr5 n LEU 62 CO 0.70 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 177.37 2kr5 n GLY 63 N 3.49 1.96 0.00 -0.72 0.00 -1.26 -4.99 105.19 103.67 2kr5 n GLY 63 Ca 0.00 -1.04 0.14 0.00 0.00 0.00 0.00 46.02 45.11 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 -0.87 0.01 0.00 1.61 -0.04 -1.26 -3.40 135.00 131.06 2kr5 n PRO 64 Ca 0.00 0.01 0.14 0.00 -0.04 0.00 0.00 63.50 63.61 2kr5 n PRO 64 Cb 0.00 -1.51 0.58 0.00 -0.04 0.00 0.00 33.50 32.52 2kr5 n PRO 64 CO 0.00 0.00 0.00 0.39 -0.04 0.00 0.00 175.50 175.85 2kr5 n GLU 65 N -1.54 1.57 -3.51 0.54 4.71 -1.26 -4.85 120.64 116.30 2kr5 n GLU 65 Ca 0.07 -0.84 -0.38 0.00 -0.01 0.00 0.00 57.16 56.00 2kr5 n GLU 65 Cb 0.34 -1.48 -0.09 0.00 -1.01 0.00 0.00 31.44 29.20 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 -2.01 3.28 -0.05 -0.32 5.36 -1.22 -5.01 117.98 118.01 2kr5 s PHE 66 Ca 0.39 0.32 -0.02 0.00 -0.96 0.00 0.00 56.93 56.66 2kr5 s PHE 66 Cb 0.21 -2.44 0.03 0.00 -0.34 0.00 0.00 43.02 40.49 2kr5 s PHE 66 CO 0.34 -0.10 0.09 0.45 -1.46 0.00 0.00 175.22 174.53 2kr5 s SER 67 N 1.44 0.56 0.54 6.13 0.15 -1.26 -4.88 113.70 116.37 2kr5 s SER 67 Ca 0.12 0.16 0.24 0.00 0.70 0.00 0.00 55.95 57.16 2kr5 s SER 67 Cb -0.15 0.02 1.43 0.00 -1.71 0.00 0.00 66.02 65.60 2kr5 s SER 67 CO 0.09 -0.20 2.05 -0.07 1.20 0.00 0.00 173.24 176.30 2kr5 h LEU 68 N 7.91 0.00 -1.21 3.45 3.38 -1.92 0.38 115.31 127.29 2kr5 h LEU 68 Ca -0.27 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.70 2kr5 h LEU 68 Cb 1.12 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.87 2kr5 h LEU 68 CO 0.29 0.00 0.00 0.15 0.09 0.00 0.00 178.44 178.97 2kr5 h PHE 69 N 0.00 0.00 0.00 1.13 3.57 -1.87 -2.20 116.94 117.57 2kr5 h PHE 69 Ca 0.16 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.66 2kr5 h PHE 69 Cb 0.70 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.44 2kr5 h PHE 69 CO 0.00 0.00 -0.68 -0.89 -2.23 0.00 0.00 178.31 174.51 2kr5 n ILE 70 N -2.56 0.00 1.02 1.41 5.41 -0.44 -4.78 119.36 119.42 2kr5 n ILE 70 Ca 0.01 0.00 0.09 0.00 1.00 0.00 0.00 62.75 63.85 2kr5 n ILE 70 Cb 0.21 -0.48 0.30 0.00 -0.71 0.00 0.00 39.64 38.96 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 -1.92 1.90 -3.61 4.38 8.00 0.12 -4.88 116.55 120.55 2kr5 n ASP 71 Ca 0.00 -1.82 -0.13 0.00 0.71 0.00 0.00 54.79 53.55 2kr5 n ASP 71 Cb 0.34 -0.16 -0.05 0.00 -0.02 0.00 0.00 41.12 41.22 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 0.29 0.00 -1.38 0.00 -2.24 -1.26 -4.56 114.28 105.13 2kr5 n THR 73 Ca -0.18 0.00 -0.02 0.00 -2.27 0.00 0.00 64.05 61.58 2kr5 n THR 73 Cb 0.61 -0.36 0.02 0.00 -2.10 0.00 0.00 70.33 68.49 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 -1.94 0.00 0.09 4.28 -2.24 -1.26 -0.28 114.28 112.94 2kr5 n THR 74 Ca 0.00 -0.10 -0.23 0.00 -2.27 0.00 0.00 64.05 61.45 2kr5 n THR 74 Cb 0.00 -1.80 -0.15 0.00 -2.10 0.00 0.00 70.33 66.28 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 -0.90 1.11 -0.14 2.28 2.07 -1.61 -3.23 116.25 115.83 2kr5 h VAL 75 Ca -0.04 -2.57 -0.01 0.00 0.82 0.00 0.00 66.70 64.90 2kr5 h VAL 75 Cb 0.11 2.90 -0.01 0.00 -1.52 0.00 0.00 31.29 32.77 2kr5 h VAL 75 CO 0.03 0.82 0.05 -0.09 0.02 0.00 0.00 177.57 178.39 2kr5 h ARG 76 N 0.05 0.19 -0.74 1.57 2.43 -1.85 -0.90 114.38 115.13 2kr5 h ARG 76 Ca -0.30 -0.02 0.12 0.00 -0.81 0.00 0.00 59.98 58.98 2kr5 h ARG 76 Cb 2.07 -0.04 -0.05 0.00 -0.42 0.00 0.00 29.97 31.53 2kr5 h ARG 76 CO 0.20 0.17 0.49 0.00 -1.51 0.00 0.00 179.97 179.33 2kr5 h ALA 77 N 1.86 1.99 0.02 2.80 0.00 -1.91 0.61 119.26 124.62 2kr5 h ALA 77 Ca 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 54.91 54.96 2kr5 h ALA 77 Cb 0.06 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.75 2kr5 h ALA 77 CO -0.00 -0.17 -0.01 1.25 0.00 0.00 0.00 179.25 180.32 2kr5 h LEU 78 N 0.51 -0.02 -0.36 0.00 6.46 -1.29 -2.86 115.31 117.75 2kr5 h LEU 78 Ca 0.35 -0.69 0.08 0.00 -0.12 0.00 0.00 57.88 57.50 2kr5 h LEU 78 Cb 0.68 0.01 -0.09 0.00 -0.73 0.00 0.00 40.66 40.53 2kr5 h LEU 78 CO -0.12 0.70 -0.29 0.11 -0.62 0.00 0.00 178.44 178.22 2kr5 h LYS 79 N -0.76 -0.23 -0.71 1.25 1.79 -0.84 -1.35 116.57 115.71 2kr5 h LYS 79 Ca -0.00 0.02 0.13 0.00 -2.18 0.00 0.00 60.65 58.62 2kr5 h LYS 79 Cb 0.71 0.05 -0.09 0.00 -1.58 0.00 0.00 32.23 31.32 2kr5 h LYS 79 CO 0.00 -0.15 0.25 0.22 -1.08 0.00 0.00 179.45 178.69 2kr5 h ASP 80 N -0.24 0.20 -0.54 0.86 1.82 0.10 -2.36 116.42 116.25 2kr5 h ASP 80 Ca 0.17 0.11 -0.06 0.00 -0.39 0.00 0.00 57.03 56.86 2kr5 h ASP 80 Cb 0.51 0.11 -0.03 0.00 0.68 0.00 0.00 39.33 40.60 2kr5 h ASP 80 CO -0.50 0.08 0.13 0.15 -1.61 0.00 0.00 179.24 177.49 2kr5 h PHE 81 N 0.39 0.95 -0.16 0.28 3.57 -1.02 0.29 116.94 121.24 2kr5 h PHE 81 Ca 0.39 -0.10 0.03 0.00 3.53 0.00 0.00 57.97 61.82 2kr5 h PHE 81 Cb 0.59 -0.27 -0.03 0.00 2.79 0.00 0.00 35.95 39.02 2kr5 h PHE 81 CO -0.19 0.80 -0.02 0.52 -2.23 0.00 0.00 178.31 177.19 2kr5 h MET 82 N 0.88 0.03 0.03 1.11 2.86 -0.85 -2.54 114.93 116.44 2kr5 h MET 82 Ca 0.19 -0.00 -0.26 0.00 -2.06 0.00 0.00 59.70 57.56 2kr5 h MET 82 Cb 0.33 -0.01 -0.03 0.00 0.06 0.00 0.00 31.60 31.95 2kr5 h MET 82 CO 0.00 0.02 -1.40 -0.07 1.06 0.00 0.00 176.91 176.52 2kr5 h LEU 83 N 0.03 0.09 0.00 1.22 4.07 -1.59 0.56 115.31 119.70 2kr5 h LEU 83 Ca 0.08 -0.13 0.00 0.00 0.08 0.00 0.00 57.88 57.91 2kr5 h LEU 83 Cb 0.10 -0.03 0.00 0.00 1.08 0.00 0.00 40.66 41.82 2kr5 h LEU 83 CO -0.14 1.11 0.00 0.61 -1.08 0.00 0.00 178.44 178.93 2kr5 n GLY 84 N 1.51 1.25 2.09 0.83 0.00 0.10 -2.98 105.19 107.98 2kr5 n GLY 84 Ca -0.10 -0.71 -0.26 0.00 0.00 0.00 0.00 46.02 44.94 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 1.13 5.65 -1.44 1.61 7.64 -0.44 -4.63 113.62 123.14 2kr5 n SER 85 Ca 0.00 -3.75 -0.10 0.00 1.01 0.00 0.00 58.87 56.03 2kr5 n SER 85 Cb 0.00 -0.79 0.18 0.00 -1.01 0.00 0.00 64.21 62.59 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 -0.96 5.00 0.34 0.23 0.00 -1.16 -4.17 105.19 104.47 2kr5 n GLY 86 Ca 0.55 -1.35 -0.13 0.00 0.00 0.00 0.00 46.02 45.08 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 1.12 -0.83 -2.12 1.61 5.19 -1.82 -3.40 116.42 116.18 2kr5 h ASP 87 Ca 0.32 0.05 -0.50 0.00 -0.62 0.00 0.00 57.03 56.27 2kr5 h ASP 87 Cb 1.79 0.24 -0.34 0.00 0.18 0.00 0.00 39.33 41.21 2kr5 h ASP 87 CO 0.58 -0.50 -0.88 0.00 -3.12 0.00 0.00 179.24 175.33 2kr5 s ALA 88 N -4.95 0.68 0.00 3.45 0.00 -1.26 -5.23 121.76 114.45 2kr5 s ALA 88 Ca -0.12 -2.01 0.00 0.00 0.00 0.00 0.00 51.96 49.83 2kr5 s ALA 88 Cb 0.02 -1.81 0.00 0.00 0.00 0.00 0.00 23.12 21.33 2kr5 s ALA 88 CO 0.39 -2.03 0.00 0.41 0.00 0.00 0.00 175.76 174.53