#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kr5 n MET 2 N 0.00 -1.56 -3.69 0.00 2.81 -1.26 -5.05 117.12 108.36 2kr5 n MET 2 Ca 0.00 1.26 -0.12 0.00 -1.81 0.00 0.00 57.70 57.04 2kr5 n MET 2 Cb 0.00 -1.73 -0.10 0.00 -0.71 0.00 0.00 33.22 30.68 2kr5 n MET 2 CO 0.00 0.00 0.00 0.00 1.51 0.00 0.00 175.97 177.48 2kr5 s ALA 3 N -3.84 -1.23 0.00 3.04 0.00 -1.26 -5.00 121.76 113.46 2kr5 s ALA 3 Ca 0.00 1.56 0.04 0.00 0.00 0.00 0.00 51.96 53.56 2kr5 s ALA 3 Cb 0.00 -0.92 0.06 0.00 0.00 0.00 0.00 23.12 22.26 2kr5 s ALA 3 CO 0.00 -0.26 0.83 1.17 0.00 0.00 0.00 175.76 177.50 2kr5 n LYS 4 N 3.50 0.00 0.00 0.00 4.81 -1.26 -5.12 118.16 120.10 2kr5 n LYS 4 Ca -0.18 -0.75 0.00 0.00 -0.87 0.00 0.00 58.31 56.52 2kr5 n LYS 4 Cb 0.56 -0.02 0.00 0.00 0.02 0.00 0.00 35.03 35.59 2kr5 n LYS 4 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 2kr5 n GLY 5 N 0.07 2.72 0.00 3.14 0.00 -1.26 -5.08 105.19 104.78 2kr5 n GLY 5 Ca -0.05 -1.82 0.00 0.00 0.00 0.00 0.00 46.02 44.15 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 -1.88 1.61 0.31 -1.26 -5.05 118.33 112.05 2kr5 n VAL 6 Ca 0.00 0.40 -0.01 0.00 -0.01 0.00 0.00 64.34 64.72 2kr5 n VAL 6 Cb 0.00 -0.83 0.00 0.00 -0.91 0.00 0.00 33.84 32.10 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 1.46 -2.47 3.95 2.92 0.00 0.13 -5.05 105.19 106.12 2kr5 n GLY 7 Ca 0.00 0.08 -0.24 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.83 5.22 0.66 1.61 -7.23 -1.23 -5.02 120.40 113.56 2kr5 s VAL 8 Ca 0.03 -0.70 -0.08 0.00 -1.81 0.00 0.00 61.98 59.41 2kr5 s VAL 8 Cb -0.01 -3.82 0.15 0.00 0.56 0.00 0.00 36.38 33.26 2kr5 s VAL 8 CO 0.24 -0.33 0.89 -0.24 -0.31 0.00 0.00 175.10 175.35 2kr5 n SER 9 N -1.26 0.36 0.24 4.85 2.88 -1.26 -4.90 113.62 114.53 2kr5 n SER 9 Ca -0.07 -1.50 0.13 0.00 -1.33 0.00 0.00 58.87 56.10 2kr5 n SER 9 Cb 0.56 -0.66 0.52 0.00 -0.75 0.00 0.00 64.21 63.88 2kr5 n SER 9 CO 0.00 0.00 0.00 -1.13 -1.23 0.00 0.00 175.04 172.68 2kr5 h ASN 10 N -1.01 0.00 -0.10 -3.46 -0.00 -1.99 -2.24 115.58 106.78 2kr5 h ASN 10 Ca -0.29 0.00 -0.20 0.00 -0.00 0.00 0.00 56.30 55.81 2kr5 h ASN 10 Cb 0.87 0.00 0.01 0.00 -0.00 0.00 0.00 38.32 39.20 2kr5 h ASN 10 CO 0.23 0.12 -0.70 -0.08 -0.00 0.00 0.00 177.43 177.00 2kr5 h GLU 11 N 0.00 0.66 -0.05 6.67 4.81 -1.99 -1.14 114.58 123.54 2kr5 h GLU 11 Ca -0.00 -0.57 -0.07 0.00 -0.13 0.00 0.00 59.36 58.58 2kr5 h GLU 11 Cb 0.68 0.13 -0.01 0.00 0.63 0.00 0.00 28.75 30.18 2kr5 h GLU 11 CO 0.02 1.18 -0.31 -0.22 -0.73 0.00 0.00 179.01 178.95 2kr5 h LYS 12 N 0.32 0.09 0.00 1.92 1.63 -1.88 -0.61 116.57 118.05 2kr5 h LYS 12 Ca -0.06 -0.03 -0.06 0.00 -0.85 0.00 0.00 60.65 59.65 2kr5 h LYS 12 Cb 1.35 -0.01 -0.01 0.00 -0.60 0.00 0.00 32.23 32.96 2kr5 h LYS 12 CO 0.14 0.40 -0.30 1.25 -3.45 0.00 0.00 179.45 177.49 2kr5 h LEU 13 N 0.08 0.00 0.00 5.20 5.85 -1.11 -1.36 115.31 123.98 2kr5 h LEU 13 Ca 0.01 0.00 -0.18 0.00 0.84 0.00 0.00 57.88 58.55 2kr5 h LEU 13 Cb 0.60 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.60 2kr5 h LEU 13 CO 0.04 0.30 -1.20 -0.78 -0.34 0.00 0.00 178.44 176.47 2kr5 h ASP 14 N 0.00 0.00 0.42 1.25 3.58 -0.38 -3.33 116.42 117.95 2kr5 h ASP 14 Ca -0.00 0.00 -0.23 0.00 0.42 0.00 0.00 57.03 57.21 2kr5 h ASP 14 Cb 0.72 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.77 2kr5 h ASP 14 CO 0.04 0.71 -1.00 0.00 -2.88 0.00 0.00 179.24 176.11 2kr5 h ALA 15 N 1.29 0.32 -0.41 -0.78 0.00 -0.68 -3.20 119.26 115.80 2kr5 h ALA 15 Ca -0.13 -0.75 -0.01 0.00 0.00 0.00 0.00 54.91 54.03 2kr5 h ALA 15 Cb 1.65 -0.02 -0.02 0.00 0.00 0.00 0.00 17.79 19.40 2kr5 h ALA 15 CO 0.07 0.85 0.22 -0.24 0.00 0.00 0.00 179.25 180.16 2kr5 h VAL 16 N 0.19 1.16 -0.91 0.00 3.04 -1.41 -2.82 116.25 115.49 2kr5 h VAL 16 Ca -0.09 -0.41 0.02 0.00 -1.01 0.00 0.00 66.70 65.21 2kr5 h VAL 16 Cb 1.65 0.67 -0.05 0.00 -2.01 0.00 0.00 31.29 31.56 2kr5 h VAL 16 CO 0.17 0.16 0.60 0.24 -1.01 0.00 0.00 177.57 177.74 2kr5 h MET 17 N 0.54 1.16 0.00 4.17 2.07 -1.66 0.19 114.93 121.39 2kr5 h MET 17 Ca 0.15 -0.07 -0.14 0.00 -2.07 0.00 0.00 59.70 57.57 2kr5 h MET 17 Cb 0.06 -0.26 -0.02 0.00 -1.87 0.00 0.00 31.60 29.51 2kr5 h MET 17 CO -0.02 0.77 -0.66 0.07 1.07 0.00 0.00 176.91 178.13 2kr5 h ARG 18 N 1.20 0.00 -0.08 1.72 0.11 -1.53 0.44 114.38 116.23 2kr5 h ARG 18 Ca 0.35 0.00 -0.14 0.00 0.10 0.00 0.00 59.98 60.28 2kr5 h ARG 18 Cb -0.07 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.00 2kr5 h ARG 18 CO -0.09 0.66 -0.59 0.28 0.10 0.00 0.00 179.97 180.33 2kr5 h VAL 19 N 0.00 1.38 -0.21 0.08 2.07 -1.03 -1.38 116.25 117.16 2kr5 h VAL 19 Ca -0.01 -1.93 -0.11 0.00 0.82 0.00 0.00 66.70 65.47 2kr5 h VAL 19 Cb 1.21 1.96 -0.00 0.00 -1.52 0.00 0.00 31.29 32.94 2kr5 h VAL 19 CO 0.09 0.57 -0.31 0.58 0.02 0.00 0.00 177.57 178.52 2kr5 h VAL 20 N 0.20 1.33 0.00 2.57 2.07 -0.69 -2.28 116.25 119.44 2kr5 h VAL 20 Ca -0.00 -1.51 -0.01 0.00 0.82 0.00 0.00 66.70 66.00 2kr5 h VAL 20 Cb 1.09 1.79 -0.00 0.00 -1.52 0.00 0.00 31.29 32.65 2kr5 h VAL 20 CO 0.09 0.47 -0.02 0.28 0.02 0.00 0.00 177.57 178.40 2kr5 h SER 21 N 0.27 0.00 0.00 0.57 0.02 0.14 0.11 113.55 114.65 2kr5 h SER 21 Ca 0.02 0.00 -0.12 0.00 -0.84 0.00 0.00 61.79 60.85 2kr5 h SER 21 Cb 0.89 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.41 2kr5 h SER 21 CO 0.07 0.02 -0.70 -0.33 -1.14 0.00 0.00 176.83 174.76 2kr5 h GLU 22 N 0.00 0.00 0.00 3.45 5.08 -1.08 -3.16 114.58 118.87 2kr5 h GLU 22 Ca -0.00 0.00 -0.23 0.00 -1.00 0.00 0.00 59.36 58.13 2kr5 h GLU 22 Cb 0.15 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.36 2kr5 h GLU 22 CO 0.00 0.83 -1.59 0.39 -1.00 0.00 0.00 179.01 177.64 2kr5 n GLU 23 N -4.53 0.63 0.02 2.33 -0.58 -0.87 -3.96 120.64 113.67 2kr5 n GLU 23 Ca -0.20 0.25 -0.12 0.00 -0.42 0.00 0.00 57.16 56.67 2kr5 n GLU 23 Cb 0.53 -1.79 -0.14 0.00 -0.57 0.00 0.00 31.44 29.47 2kr5 n GLU 23 CO 0.00 0.00 0.00 0.77 -0.48 0.00 0.00 177.13 177.42 2kr5 h SER 24 N 0.00 0.14 0.00 1.62 0.02 -0.99 -3.47 113.55 110.87 2kr5 h SER 24 Ca -0.23 -0.23 0.00 0.00 -0.84 0.00 0.00 61.79 60.49 2kr5 h SER 24 Cb 1.81 -0.05 0.00 0.00 0.14 0.00 0.00 62.40 64.31 2kr5 h SER 24 CO 0.06 1.20 0.00 0.61 -1.14 0.00 0.00 176.83 177.56 2kr5 n GLY 25 N 1.58 0.25 3.57 -3.77 0.00 -1.19 -5.02 105.19 100.61 2kr5 n GLY 25 Ca -0.14 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.46 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 -2.08 3.92 0.38 -0.61 1.01 -1.25 -4.95 121.20 117.61 2kr5 s ILE 26 Ca 0.00 0.77 -0.23 0.00 0.00 0.00 0.00 60.65 61.19 2kr5 s ILE 26 Cb 0.00 -4.72 -0.14 0.00 0.01 0.00 0.00 42.46 37.61 2kr5 s ILE 26 CO 0.00 -1.41 0.42 0.00 0.00 0.00 0.00 174.94 173.94 2kr5 n ALA 27 N 8.82 -2.10 0.02 9.38 0.00 -1.26 -3.98 120.51 131.40 2kr5 n ALA 27 Ca 0.08 0.19 0.14 0.00 0.00 0.00 0.00 53.44 53.85 2kr5 n ALA 27 Cb 0.49 -1.67 0.60 0.00 0.00 0.00 0.00 19.45 18.87 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 0.72 0.15 -0.00 0.00 5.85 -1.89 0.22 115.31 120.36 2kr5 h LEU 28 Ca -0.38 0.00 0.00 0.00 0.84 0.00 0.00 57.88 58.35 2kr5 h LEU 28 Cb 1.42 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 42.42 2kr5 h LEU 28 CO 0.51 0.09 -0.02 -0.62 -0.34 0.00 0.00 178.44 178.06 2kr5 n GLU 29 N -4.45 0.03 -0.00 1.25 -0.58 -1.26 -3.17 120.64 112.45 2kr5 n GLU 29 Ca 0.07 -0.00 0.05 0.00 -0.42 0.00 0.00 57.16 56.86 2kr5 n GLU 29 Cb 0.40 -1.50 -0.06 0.00 -0.57 0.00 0.00 31.44 29.71 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 -1.49 2.41 -2.03 3.49 -0.58 0.60 -4.92 120.64 118.12 2kr5 n GLU 30 Ca 0.07 -0.04 -0.36 0.00 -0.42 0.00 0.00 57.16 56.42 2kr5 n GLU 30 Cb 0.33 -1.07 -0.03 0.00 -0.57 0.00 0.00 31.44 30.10 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 -2.95 3.27 0.28 -4.62 2.96 -0.21 -4.94 118.68 112.47 2kr5 s LEU 31 Ca 0.01 0.16 0.08 0.00 -0.22 0.00 0.00 54.13 54.16 2kr5 s LEU 31 Cb 0.07 -2.53 -0.04 0.00 0.50 0.00 0.00 46.19 44.19 2kr5 s LEU 31 CO 0.41 -2.46 0.19 0.42 -1.32 0.00 0.00 176.35 173.59 2kr5 s THR 32 N 9.34 3.91 -1.10 3.68 -4.23 -1.26 -5.00 115.64 120.98 2kr5 s THR 32 Ca 0.68 -1.50 0.23 0.00 -1.18 0.00 0.00 61.69 59.92 2kr5 s THR 32 Cb -0.12 -3.22 0.24 0.00 1.34 0.00 0.00 72.50 70.74 2kr5 s THR 32 CO 0.17 -0.29 1.73 -0.90 -0.54 0.00 0.00 174.62 174.79 2kr5 n ASP 33 N -1.18 0.00 0.05 3.99 5.75 -1.26 -3.29 116.55 120.61 2kr5 n ASP 33 Ca -0.06 0.38 0.04 0.00 -0.01 0.00 0.00 54.79 55.14 2kr5 n ASP 33 Cb 0.59 -0.45 -0.06 0.00 -1.03 0.00 0.00 41.12 40.16 2kr5 n ASP 33 CO 0.00 0.00 0.00 -0.67 -0.11 0.00 0.00 177.20 176.42 2kr5 n ASP 34 N -1.45 0.78 -4.78 -1.12 2.03 -1.26 -3.06 116.55 107.69 2kr5 n ASP 34 Ca 0.07 0.33 -0.36 0.00 0.52 0.00 0.00 54.79 55.35 2kr5 n ASP 34 Cb 0.25 0.39 -0.01 0.00 -0.72 0.00 0.00 41.12 41.02 2kr5 n ASP 34 CO 0.00 0.00 0.00 -0.44 -1.92 0.00 0.00 177.20 174.84 2kr5 s SER 35 N -5.56 6.09 -0.19 1.67 0.01 -1.21 -4.85 113.70 109.68 2kr5 s SER 35 Ca -0.03 2.16 -0.02 0.00 1.31 0.00 0.00 55.95 59.37 2kr5 s SER 35 Cb 0.09 -2.58 -0.01 0.00 0.21 0.00 0.00 66.02 63.73 2kr5 s SER 35 CO 0.81 -0.96 -0.08 0.21 0.41 0.00 0.00 173.24 173.62 2kr5 s ASN 36 N -1.66 4.12 0.11 2.44 3.04 -1.26 -2.04 114.94 119.69 2kr5 s ASN 36 Ca 0.67 -0.38 -0.25 0.00 0.04 0.00 0.00 52.86 52.93 2kr5 s ASN 36 Cb -0.24 -1.68 -0.09 0.00 -1.54 0.00 0.00 41.25 37.71 2kr5 s ASN 36 CO 0.28 0.05 1.66 -0.26 -3.04 0.00 0.00 177.10 175.79 2kr5 h PHE 37 N 7.60 -0.49 0.00 0.43 0.04 -1.25 0.20 116.94 123.47 2kr5 h PHE 37 Ca -0.37 0.01 -0.07 0.00 2.80 0.00 0.00 57.97 60.35 2kr5 h PHE 37 Cb 1.18 0.21 -0.01 0.00 2.20 0.00 0.00 35.95 39.52 2kr5 h PHE 37 CO 0.55 -0.27 -0.32 0.00 -0.60 0.00 0.00 178.31 177.66 2kr5 h ALA 38 N 0.49 1.27 -0.06 2.45 0.00 -1.85 -1.66 119.26 119.89 2kr5 h ALA 38 Ca 0.03 -0.29 -0.15 0.00 0.00 0.00 0.00 54.91 54.50 2kr5 h ALA 38 Cb 0.38 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 2kr5 h ALA 38 CO -0.12 0.40 -0.61 0.22 0.00 0.00 0.00 179.25 179.14 2kr5 h ASP 39 N 0.00 0.26 1.16 0.00 3.58 -1.73 -3.02 116.42 116.67 2kr5 h ASP 39 Ca -0.00 -0.15 0.00 0.00 0.42 0.00 0.00 57.03 57.30 2kr5 h ASP 39 Cb 0.65 -0.08 0.00 0.00 1.72 0.00 0.00 39.33 41.62 2kr5 h ASP 39 CO 0.04 0.81 -0.24 0.23 -2.88 0.00 0.00 179.24 177.19 2kr5 n MET 40 N -3.86 0.23 -0.83 0.28 2.81 0.00 -4.93 117.12 110.82 2kr5 n MET 40 Ca -0.02 0.13 0.00 0.00 -1.81 0.00 0.00 57.70 56.00 2kr5 n MET 40 Cb 0.62 -1.71 0.00 0.00 -0.71 0.00 0.00 33.22 31.42 2kr5 n MET 40 CO 0.00 0.00 0.00 0.41 1.51 0.00 0.00 175.97 177.89 2kr5 n GLY 41 N 1.35 1.15 3.59 3.03 0.00 -0.91 -5.02 105.19 108.38 2kr5 n GLY 41 Ca 0.05 -0.27 -0.42 0.00 0.00 0.00 0.00 46.02 45.37 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 -2.22 3.73 0.77 -0.61 -1.09 -0.67 -4.99 121.20 116.12 2kr5 s ILE 42 Ca 0.00 0.70 -0.11 0.00 -2.23 0.00 0.00 60.65 59.01 2kr5 s ILE 42 Cb 0.00 -4.10 0.05 0.00 -1.58 0.00 0.00 42.46 36.83 2kr5 s ILE 42 CO 0.00 -0.78 1.09 -0.62 -1.23 0.00 0.00 174.94 173.40 2kr5 s ASP 43 N 4.90 4.72 0.35 3.58 -1.08 -1.26 -4.78 116.67 123.10 2kr5 s ASP 43 Ca 0.64 1.36 0.08 0.00 -0.52 0.00 0.00 52.55 54.11 2kr5 s ASP 43 Cb -0.15 -2.12 0.79 0.00 -1.46 0.00 0.00 42.92 39.98 2kr5 s ASP 43 CO 0.30 -1.83 1.88 -1.28 0.52 0.00 0.00 175.17 174.76 2kr5 h SER 44 N -0.99 0.68 0.84 -0.34 0.87 -1.98 -0.62 113.55 112.01 2kr5 h SER 44 Ca -0.46 0.04 -0.04 0.00 -1.23 0.00 0.00 61.79 60.09 2kr5 h SER 44 Cb 1.26 -0.10 0.01 0.00 -0.44 0.00 0.00 62.40 63.12 2kr5 h SER 44 CO 0.59 0.36 -0.42 0.25 -0.53 0.00 0.00 176.83 177.08 2kr5 h LEU 45 N 0.72 -0.99 -0.60 2.23 7.12 -1.99 -1.25 115.31 120.56 2kr5 h LEU 45 Ca 0.44 0.04 -0.03 0.00 0.13 0.00 0.00 57.88 58.46 2kr5 h LEU 45 Cb 0.65 0.26 -0.03 0.00 -0.53 0.00 0.00 40.66 41.01 2kr5 h LEU 45 CO -0.20 -0.70 0.27 0.28 -0.13 0.00 0.00 178.44 177.97 2kr5 h SER 46 N -1.15 0.80 -0.02 1.25 0.02 -1.85 -1.54 113.55 111.06 2kr5 h SER 46 Ca -0.12 -0.14 -0.04 0.00 -0.84 0.00 0.00 61.79 60.65 2kr5 h SER 46 Cb 0.88 -0.21 -0.01 0.00 0.14 0.00 0.00 62.40 63.20 2kr5 h SER 46 CO 0.18 0.72 -0.10 0.77 -1.14 0.00 0.00 176.83 177.27 2kr5 h SER 47 N 0.82 0.24 0.00 3.07 4.64 -1.11 -0.57 113.55 120.64 2kr5 h SER 47 Ca 0.20 -0.04 -0.26 0.00 -0.47 0.00 0.00 61.79 61.21 2kr5 h SER 47 Cb 0.15 -0.06 0.02 0.00 -0.31 0.00 0.00 62.40 62.20 2kr5 h SER 47 CO -0.02 0.37 -1.03 -0.03 -0.87 0.00 0.00 176.83 175.25 2kr5 h MET 48 N 0.25 0.70 -0.42 4.77 -1.53 -0.87 -3.02 114.93 114.82 2kr5 h MET 48 Ca 0.05 -0.75 0.00 0.00 -3.44 0.00 0.00 59.70 55.57 2kr5 h MET 48 Cb 0.33 0.21 -0.02 0.00 -0.55 0.00 0.00 31.60 31.57 2kr5 h MET 48 CO 0.02 1.32 0.27 0.28 0.14 0.00 0.00 176.91 178.94 2kr5 h VAL 49 N 0.40 1.11 0.12 -5.77 2.07 -0.63 -1.21 116.25 112.35 2kr5 h VAL 49 Ca -0.13 -0.23 0.02 0.00 0.82 0.00 0.00 66.70 67.19 2kr5 h VAL 49 Cb 1.68 0.52 -0.03 0.00 -1.52 0.00 0.00 31.29 31.94 2kr5 h VAL 49 CO 0.20 0.11 -0.25 0.40 0.02 0.00 0.00 177.57 178.05 2kr5 h ILE 50 N 0.56 0.44 -0.59 4.57 2.04 -1.16 0.16 117.51 123.53 2kr5 h ILE 50 Ca 0.15 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 66.00 2kr5 h ILE 50 Cb -0.05 0.44 -0.03 0.00 -0.74 0.00 0.00 36.82 36.45 2kr5 h ILE 50 CO -0.03 0.00 0.31 1.23 0.00 0.00 0.00 178.15 179.66 2kr5 h GLY 51 N -0.46 0.87 0.96 5.37 0.00 -1.39 -0.80 103.07 107.61 2kr5 h GLY 51 Ca 0.03 -0.38 -0.00 0.00 0.00 0.00 0.00 47.33 46.97 2kr5 h GLY 51 CO -0.14 0.37 0.13 1.76 0.00 0.00 0.00 176.54 178.66 2kr5 h SER 52 N 0.82 0.29 -0.15 0.19 0.02 -0.73 -2.71 113.55 111.28 2kr5 h SER 52 Ca 0.21 -0.07 -0.02 0.00 -0.84 0.00 0.00 61.79 61.07 2kr5 h SER 52 Cb 0.04 -0.07 -0.01 0.00 0.14 0.00 0.00 62.40 62.50 2kr5 h SER 52 CO -0.03 0.28 0.06 0.03 -1.14 0.00 0.00 176.83 176.03 2kr5 h ARG 53 N 0.28 0.29 -0.97 3.45 3.08 -0.21 -0.69 114.38 119.60 2kr5 h ARG 53 Ca 0.08 -0.03 0.16 0.00 0.07 0.00 0.00 59.98 60.26 2kr5 h ARG 53 Cb 0.05 -0.06 -0.09 0.00 0.08 0.00 0.00 29.97 29.96 2kr5 h ARG 53 CO -0.01 0.26 0.61 0.74 -1.07 0.00 0.00 179.97 180.50 2kr5 h PHE 54 N 0.29 1.00 0.00 3.04 0.04 -0.84 0.25 116.94 120.71 2kr5 h PHE 54 Ca 0.07 0.03 -0.23 0.00 2.80 0.00 0.00 57.97 60.64 2kr5 h PHE 54 Cb 0.10 -0.31 -0.04 0.00 2.20 0.00 0.00 35.95 37.91 2kr5 h PHE 54 CO 0.00 0.32 -1.23 0.00 -0.60 0.00 0.00 178.31 176.81 2kr5 h ARG 55 N 0.80 0.00 0.00 1.51 3.08 -1.11 0.30 114.38 118.96 2kr5 h ARG 55 Ca 0.51 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.56 2kr5 h ARG 55 Cb 0.74 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.79 2kr5 h ARG 55 CO -0.29 0.80 -0.20 0.93 -1.07 0.00 0.00 179.97 180.15 2kr5 h GLU 56 N 0.00 0.00 -0.06 0.04 5.08 -0.75 -3.00 114.58 115.90 2kr5 h GLU 56 Ca -0.10 0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.12 2kr5 h GLU 56 Cb 1.84 0.00 0.01 0.00 0.50 0.00 0.00 28.75 31.09 2kr5 h GLU 56 CO 0.11 0.00 -0.50 -0.44 -1.00 0.00 0.00 179.01 177.18 2kr5 h ASP 57 N -0.78 0.54 0.26 1.42 3.32 -0.74 -3.34 116.42 117.09 2kr5 h ASP 57 Ca 0.00 -0.69 -0.33 0.00 0.02 0.00 0.00 57.03 56.03 2kr5 h ASP 57 Cb 0.20 -0.16 -0.05 0.00 0.22 0.00 0.00 39.33 39.54 2kr5 h ASP 57 CO 0.00 1.15 -2.00 0.18 -1.72 0.00 0.00 179.24 176.85 2kr5 n LEU 58 N -4.27 1.04 0.00 1.55 4.32 -1.14 -5.00 117.00 113.50 2kr5 n LEU 58 Ca -0.09 0.23 0.00 0.00 -0.02 0.00 0.00 56.01 56.13 2kr5 n LEU 58 Cb 0.61 -0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.41 2kr5 n LEU 58 CO 0.45 0.53 0.00 0.61 -1.22 0.00 0.00 177.39 177.76 2kr5 n GLY 59 N 1.73 0.69 3.57 -0.72 0.00 0.72 -4.97 105.19 106.21 2kr5 n GLY 59 Ca -0.26 -0.72 -0.43 0.00 0.00 0.00 0.00 46.02 44.62 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 3.77 -1.31 0.99 1.43 0.59 -4.90 118.68 119.24 2kr5 s LEU 60 Ca 0.00 0.12 -0.17 0.00 -1.03 0.00 0.00 54.13 53.05 2kr5 s LEU 60 Cb 0.00 -3.21 0.08 0.00 0.03 0.00 0.00 46.19 43.08 2kr5 s LEU 60 CO 0.00 -1.26 1.78 -0.67 0.23 0.00 0.00 176.35 176.43 2kr5 n ASP 61 N 7.76 4.83 0.00 2.29 2.03 -1.26 -3.99 116.55 128.21 2kr5 n ASP 61 Ca 0.08 -2.92 0.00 0.00 0.52 0.00 0.00 54.79 52.47 2kr5 n ASP 61 Cb 0.49 -1.71 0.00 0.00 -0.72 0.00 0.00 41.12 39.17 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 7.71 0.47 0.00 -2.67 4.77 -1.26 -5.08 117.00 120.94 2kr5 n LEU 62 Ca 0.48 0.50 0.00 0.00 -0.03 0.00 0.00 56.01 56.96 2kr5 n LEU 62 Cb 0.45 -0.40 0.00 0.00 -2.33 0.00 0.00 43.42 41.13 2kr5 n LEU 62 CO 0.77 -0.40 0.00 0.61 -1.33 0.00 0.00 177.39 177.04 2kr5 n GLY 63 N 1.51 0.48 0.12 -0.72 0.00 -1.26 -5.00 105.19 100.32 2kr5 n GLY 63 Ca 0.00 -0.85 0.13 0.00 0.00 0.00 0.00 46.02 45.30 2kr5 n GLY 63 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kr5 h PRO 64 N 0.00 0.00 -0.03 1.61 0.13 -2.01 -3.29 132.00 128.40 2kr5 h PRO 64 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 2kr5 h PRO 64 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 2kr5 h PRO 64 CO 0.00 0.00 0.00 0.39 -0.23 0.00 0.00 178.00 178.16 2kr5 n GLU 65 N -2.37 2.85 -2.21 0.86 1.02 -1.26 -5.00 120.64 114.53 2kr5 n GLU 65 Ca 0.05 -1.64 -0.43 0.00 -0.02 0.00 0.00 57.16 55.12 2kr5 n GLU 65 Cb 0.44 -1.07 -0.02 0.00 -0.02 0.00 0.00 31.44 30.77 2kr5 n GLU 65 CO 0.00 0.00 0.00 0.12 1.18 0.00 0.00 177.13 178.43 2kr5 s PHE 66 N -1.16 2.24 -0.10 -0.32 5.36 -1.24 -4.98 117.98 117.79 2kr5 s PHE 66 Ca 0.05 0.66 -0.00 0.00 -0.96 0.00 0.00 56.93 56.67 2kr5 s PHE 66 Cb 0.04 -4.07 0.02 0.00 -0.34 0.00 0.00 43.02 38.66 2kr5 s PHE 66 CO 0.02 -2.46 -0.06 -1.12 -1.46 0.00 0.00 175.22 170.14 2kr5 s SER 67 N 4.19 1.95 0.48 6.13 0.01 -1.26 -4.82 113.70 120.38 2kr5 s SER 67 Ca 0.67 -0.24 0.21 0.00 1.31 0.00 0.00 55.95 57.90 2kr5 s SER 67 Cb -0.20 -0.73 1.24 0.00 0.21 0.00 0.00 66.02 66.54 2kr5 s SER 67 CO 0.30 -0.12 1.95 -0.07 0.41 0.00 0.00 173.24 175.70 2kr5 h LEU 68 N 8.07 0.19 -0.96 2.44 4.07 -1.90 0.61 115.31 127.84 2kr5 h LEU 68 Ca -0.28 0.01 0.00 0.00 0.08 0.00 0.00 57.88 57.69 2kr5 h LEU 68 Cb 1.13 -0.03 0.00 0.00 1.08 0.00 0.00 40.66 42.85 2kr5 h LEU 68 CO 0.38 0.10 0.00 0.33 -1.08 0.00 0.00 178.44 178.17 2kr5 n PHE 69 N -4.42 0.76 0.00 1.13 7.35 -1.26 -1.65 117.46 119.37 2kr5 n PHE 69 Ca 0.13 0.33 0.00 0.00 -0.76 0.00 0.00 57.45 57.15 2kr5 n PHE 69 Cb 0.60 -1.04 0.00 0.00 0.35 0.00 0.00 39.48 39.40 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 -2.22 0.00 0.61 -2.13 5.41 0.20 -4.79 119.36 116.43 2kr5 n ILE 70 Ca 0.01 0.00 0.11 0.00 1.00 0.00 0.00 62.75 63.86 2kr5 n ILE 70 Cb 0.15 -0.44 0.27 0.00 -0.71 0.00 0.00 39.64 38.91 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 -2.24 2.73 -3.37 4.38 8.00 0.19 -4.71 116.55 121.54 2kr5 n ASP 71 Ca 0.00 -1.91 -0.14 0.00 0.71 0.00 0.00 54.79 53.45 2kr5 n ASP 71 Cb 0.40 -0.23 -0.08 0.00 -0.02 0.00 0.00 41.12 41.19 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 5.33 0.00 -2.16 0.00 -2.24 -1.26 -4.59 114.28 109.36 2kr5 n THR 73 Ca -0.01 0.36 -0.20 0.00 -2.27 0.00 0.00 64.05 61.92 2kr5 n THR 73 Cb 0.48 -1.21 0.13 0.00 -2.10 0.00 0.00 70.33 67.62 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 -1.89 0.00 0.13 4.28 -2.24 -1.26 -0.81 114.28 112.49 2kr5 n THR 74 Ca 0.00 -1.02 -0.24 0.00 -2.27 0.00 0.00 64.05 60.52 2kr5 n THR 74 Cb 0.00 -1.28 -0.16 0.00 -2.10 0.00 0.00 70.33 66.79 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 -1.04 1.30 -0.64 2.28 2.07 -1.52 -3.12 116.25 115.59 2kr5 h VAL 75 Ca -0.30 -2.67 0.15 0.00 0.82 0.00 0.00 66.70 64.70 2kr5 h VAL 75 Cb 0.95 3.06 -0.04 0.00 -1.52 0.00 0.00 31.29 33.74 2kr5 h VAL 75 CO 0.26 0.80 0.44 -0.09 0.02 0.00 0.00 177.57 179.00 2kr5 h ARG 76 N 0.07 0.22 -0.21 1.57 9.65 -1.81 -0.25 114.38 123.61 2kr5 h ARG 76 Ca -0.25 -0.01 0.02 0.00 -1.10 0.00 0.00 59.98 58.64 2kr5 h ARG 76 Cb 2.10 -0.05 -0.01 0.00 -1.39 0.00 0.00 29.97 30.62 2kr5 h ARG 76 CO 0.26 0.14 0.14 0.00 2.80 0.00 0.00 179.97 183.31 2kr5 h ALA 77 N 1.69 1.94 0.11 2.80 0.00 -1.85 0.44 119.26 124.38 2kr5 h ALA 77 Ca 0.31 -0.01 -0.18 0.00 0.00 0.00 0.00 54.91 55.02 2kr5 h ALA 77 Cb 0.90 -0.06 0.01 0.00 0.00 0.00 0.00 17.79 18.64 2kr5 h ALA 77 CO -0.06 0.04 -0.86 1.25 0.00 0.00 0.00 179.25 179.62 2kr5 h LEU 78 N 0.21 0.37 0.28 0.00 6.46 -1.14 -2.45 115.31 119.04 2kr5 h LEU 78 Ca 0.08 -0.92 -0.00 0.00 -0.12 0.00 0.00 57.88 56.92 2kr5 h LEU 78 Cb 0.08 -0.12 -0.03 0.00 -0.73 0.00 0.00 40.66 39.86 2kr5 h LEU 78 CO -0.02 1.40 -0.44 0.11 -0.62 0.00 0.00 178.44 178.87 2kr5 h LYS 79 N -0.46 -0.74 0.00 1.25 1.79 -0.98 -2.75 116.57 114.68 2kr5 h LYS 79 Ca -0.17 0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.35 2kr5 h LYS 79 Cb 1.57 0.17 0.00 0.00 -1.58 0.00 0.00 32.23 32.39 2kr5 h LYS 79 CO 0.10 -0.49 0.00 0.22 -1.08 0.00 0.00 179.45 178.20 2kr5 h ASP 80 N -0.76 0.00 -0.60 0.86 1.82 -0.28 -1.82 116.42 115.64 2kr5 h ASP 80 Ca -0.03 0.00 -0.03 0.00 -0.39 0.00 0.00 57.03 56.58 2kr5 h ASP 80 Cb 0.70 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 40.69 2kr5 h ASP 80 CO -0.14 0.00 0.25 0.15 -1.61 0.00 0.00 179.24 177.89 2kr5 h PHE 81 N 0.00 0.90 -0.90 0.28 3.57 -1.16 0.46 116.94 120.10 2kr5 h PHE 81 Ca 0.00 -0.06 0.10 0.00 3.53 0.00 0.00 57.97 61.54 2kr5 h PHE 81 Cb 0.48 -0.27 -0.07 0.00 2.79 0.00 0.00 35.95 38.89 2kr5 h PHE 81 CO 0.00 0.71 0.58 0.52 -2.23 0.00 0.00 178.31 177.89 2kr5 h MET 82 N 0.83 0.85 0.08 1.11 2.86 -1.08 -2.23 114.93 117.35 2kr5 h MET 82 Ca 0.20 -0.05 -0.12 0.00 -2.06 0.00 0.00 59.70 57.67 2kr5 h MET 82 Cb 0.19 -0.19 0.01 0.00 0.06 0.00 0.00 31.60 31.67 2kr5 h MET 82 CO -0.02 0.56 -0.52 -0.07 1.06 0.00 0.00 176.91 177.93 2kr5 h LEU 83 N 0.88 0.32 -6.86 1.22 4.07 -1.40 0.40 115.31 113.93 2kr5 h LEU 83 Ca 0.42 -0.94 -0.61 0.00 0.08 0.00 0.00 57.88 56.83 2kr5 h LEU 83 Cb 0.44 -0.10 -0.41 0.00 1.08 0.00 0.00 40.66 41.67 2kr5 h LEU 83 CO -0.18 1.23 -0.71 -0.83 -1.08 0.00 0.00 178.44 176.86 2kr5 s GLY 84 N -4.30 2.28 -1.44 0.83 0.00 0.16 -4.41 107.32 100.44 2kr5 s GLY 84 Ca -0.15 -3.29 -0.12 0.00 0.00 0.00 0.00 44.72 41.16 2kr5 s GLY 84 CO 0.78 1.44 2.28 -1.14 0.00 0.00 0.00 173.10 176.46 2kr5 n SER 85 N 2.41 5.14 -2.87 1.64 3.41 -0.86 -4.57 113.62 117.92 2kr5 n SER 85 Ca 0.21 -2.88 0.02 0.00 -0.26 0.00 0.00 58.87 55.97 2kr5 n SER 85 Cb 0.39 -1.59 0.00 0.00 -0.26 0.00 0.00 64.21 62.75 2kr5 n SER 85 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 2kr5 s GLY 86 N 2.35 -1.44 0.01 5.00 0.00 -1.26 -4.89 107.32 107.08 2kr5 s GLY 86 Ca 0.49 1.25 -0.24 0.00 0.00 0.00 0.00 44.72 46.22 2kr5 s GLY 86 CO -0.06 4.21 1.33 -0.55 0.00 0.00 0.00 173.10 178.02 2kr5 h ASP 87 N 5.84 0.12 -0.55 1.64 5.19 -2.02 -3.20 116.42 123.44 2kr5 h ASP 87 Ca -0.03 -0.45 -0.16 0.00 -0.62 0.00 0.00 57.03 55.77 2kr5 h ASP 87 Cb 1.22 -0.03 -0.09 0.00 0.18 0.00 0.00 39.33 40.60 2kr5 h ASP 87 CO -0.05 0.55 0.20 0.00 -3.12 0.00 0.00 179.24 176.81 2kr5 n ALA 88 N -2.35 4.05 0.87 3.45 0.00 -1.26 -5.29 120.51 119.97 2kr5 n ALA 88 Ca -0.07 -1.70 0.07 0.00 0.00 0.00 0.00 53.44 51.73 2kr5 n ALA 88 Cb 0.27 -1.19 0.41 0.00 0.00 0.00 0.00 19.45 18.93 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91