#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 0.48 -0.22 0.00 0.00 -1.26 -5.16 119.30 113.15 2kr5 s MET 2 Ca 0.00 -0.45 -0.26 0.00 0.00 0.00 0.00 55.69 54.98 2kr5 s MET 2 Cb 0.00 0.20 0.07 0.00 0.00 0.00 0.00 34.83 35.10 2kr5 s MET 2 CO 0.00 -0.11 0.70 0.00 0.00 0.00 0.00 175.02 175.61 2kr5 s ALA 3 N -1.51 -1.76 0.00 4.11 0.00 -1.26 -5.14 121.76 116.20 2kr5 s ALA 3 Ca -0.14 1.85 0.00 0.00 0.00 0.00 0.00 51.96 53.67 2kr5 s ALA 3 Cb -0.07 -0.90 0.00 0.00 0.00 0.00 0.00 23.12 22.14 2kr5 s ALA 3 CO 0.01 -0.34 0.00 1.17 0.00 0.00 0.00 175.76 176.59 2kr5 n LYS 4 N 2.29 -0.02 0.00 0.00 3.00 -1.26 -5.08 118.16 117.10 2kr5 n LYS 4 Ca -0.15 0.01 0.00 0.00 -0.00 0.00 0.00 58.31 58.17 2kr5 n LYS 4 Cb 0.55 -0.02 0.00 0.00 0.00 0.00 0.00 35.03 35.56 2kr5 n LYS 4 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 2kr5 n GLY 5 N -0.04 2.74 0.00 3.14 0.00 -1.26 -5.11 105.19 104.65 2kr5 n GLY 5 Ca 0.00 -0.13 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 -0.83 1.61 0.31 -1.26 -5.11 118.33 113.05 2kr5 n VAL 6 Ca 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 64.34 64.43 2kr5 n VAL 6 Cb 0.00 -0.93 0.00 0.00 -0.91 0.00 0.00 33.84 32.00 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 2.33 -1.42 3.94 2.92 0.00 0.05 -5.04 105.19 107.97 2kr5 n GLY 7 Ca 0.00 -0.45 -0.24 0.00 0.00 0.00 0.00 46.02 45.33 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 -0.08 5.21 0.83 1.61 -7.23 -0.89 -4.93 120.40 114.92 2kr5 s VAL 8 Ca 0.00 -0.85 -0.07 0.00 -1.81 0.00 0.00 61.98 59.25 2kr5 s VAL 8 Cb 0.00 -3.74 0.18 0.00 0.56 0.00 0.00 36.38 33.38 2kr5 s VAL 8 CO 0.00 -0.19 1.14 -0.24 -0.31 0.00 0.00 175.10 175.50 2kr5 n SER 9 N -0.87 0.87 0.20 4.85 2.88 -1.26 -4.63 113.62 115.65 2kr5 n SER 9 Ca -0.08 -1.89 0.05 0.00 -1.33 0.00 0.00 58.87 55.62 2kr5 n SER 9 Cb 0.55 -0.80 0.40 0.00 -0.75 0.00 0.00 64.21 63.61 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 -1.06 0.00 -0.22 -3.46 -0.73 -1.99 -1.33 115.58 106.79 2kr5 h ASN 10 Ca -0.37 0.00 -0.02 0.00 1.87 0.00 0.00 56.30 57.78 2kr5 h ASN 10 Cb 1.22 0.00 -0.01 0.00 0.27 0.00 0.00 38.32 39.80 2kr5 h ASN 10 CO 0.34 0.35 0.06 -0.08 -0.37 0.00 0.00 177.43 177.73 2kr5 h GLU 11 N 0.00 0.34 0.00 6.67 4.81 -2.00 -2.10 114.58 122.31 2kr5 h GLU 11 Ca -0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 59.15 2kr5 h GLU 11 Cb 0.70 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 30.03 2kr5 h GLU 11 CO 0.05 0.44 0.00 0.87 -0.73 0.00 0.00 179.01 179.64 2kr5 h LYS 12 N 0.18 0.00 0.00 1.92 1.57 -1.79 -0.22 116.57 118.23 2kr5 h LYS 12 Ca 0.07 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.78 2kr5 h LYS 12 Cb 0.24 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 2kr5 h LYS 12 CO -0.00 0.00 -0.34 1.25 -0.57 0.00 0.00 179.45 179.78 2kr5 h LEU 13 N 0.00 0.00 0.03 2.94 5.85 -0.85 -2.93 115.31 120.36 2kr5 h LEU 13 Ca 0.00 0.00 -0.25 0.00 0.84 0.00 0.00 57.88 58.47 2kr5 h LEU 13 Cb 0.53 0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.53 2kr5 h LEU 13 CO 0.00 0.34 -1.23 -0.78 -0.34 0.00 0.00 178.44 176.44 2kr5 h ASP 14 N 0.00 0.11 1.52 1.25 1.82 -0.39 -3.29 116.42 117.44 2kr5 h ASP 14 Ca -0.00 -0.14 -0.05 0.00 -0.39 0.00 0.00 57.03 56.45 2kr5 h ASP 14 Cb 0.94 -0.04 -0.01 0.00 0.68 0.00 0.00 39.33 40.90 2kr5 h ASP 14 CO 0.04 1.11 -0.23 0.00 -1.61 0.00 0.00 179.24 178.55 2kr5 h ALA 15 N 0.87 0.88 0.15 -0.78 0.00 -1.33 -3.14 119.26 115.90 2kr5 h ALA 15 Ca -0.11 -0.21 -0.27 0.00 0.00 0.00 0.00 54.91 54.32 2kr5 h ALA 15 Cb 1.87 -0.04 0.03 0.00 0.00 0.00 0.00 17.79 19.66 2kr5 h ALA 15 CO 0.14 0.29 -1.16 -0.24 0.00 0.00 0.00 179.25 178.28 2kr5 h VAL 16 N 0.00 1.34 -0.25 0.00 3.04 -1.62 -3.29 116.25 115.46 2kr5 h VAL 16 Ca -0.00 -2.50 0.02 0.00 -1.01 0.00 0.00 66.70 63.21 2kr5 h VAL 16 Cb 1.05 2.88 -0.01 0.00 -2.01 0.00 0.00 31.29 33.20 2kr5 h VAL 16 CO 0.03 0.74 0.17 0.24 -1.01 0.00 0.00 177.57 177.74 2kr5 h MET 17 N 0.07 0.25 -0.12 4.17 2.07 -1.61 0.19 114.93 119.95 2kr5 h MET 17 Ca -0.19 -0.01 -0.18 0.00 -2.07 0.00 0.00 59.70 57.25 2kr5 h MET 17 Cb 1.87 -0.06 -0.00 0.00 -1.87 0.00 0.00 31.60 31.54 2kr5 h MET 17 CO 0.22 0.16 -0.68 0.07 1.07 0.00 0.00 176.91 177.76 2kr5 h ARG 18 N 0.25 0.50 -0.12 1.72 0.11 -1.66 0.17 114.38 115.35 2kr5 h ARG 18 Ca 0.10 -0.37 -0.13 0.00 0.10 0.00 0.00 59.98 59.68 2kr5 h ARG 18 Cb 0.10 0.07 -0.01 0.00 1.11 0.00 0.00 29.97 31.24 2kr5 h ARG 18 CO -0.02 1.00 -0.50 0.28 0.10 0.00 0.00 179.97 180.83 2kr5 h VAL 19 N 0.35 1.34 -0.22 0.08 2.07 -1.17 -1.79 116.25 116.91 2kr5 h VAL 19 Ca -0.02 -1.74 -0.16 0.00 0.82 0.00 0.00 66.70 65.60 2kr5 h VAL 19 Cb 1.25 1.80 -0.01 0.00 -1.52 0.00 0.00 31.29 32.81 2kr5 h VAL 19 CO 0.12 0.52 -0.50 0.58 0.02 0.00 0.00 177.57 178.31 2kr5 h VAL 20 N 0.26 1.31 0.00 2.57 2.07 -0.93 -2.85 116.25 118.68 2kr5 h VAL 20 Ca 0.01 -1.72 -0.03 0.00 0.82 0.00 0.00 66.70 65.78 2kr5 h VAL 20 Cb 0.98 1.68 -0.00 0.00 -1.52 0.00 0.00 31.29 32.42 2kr5 h VAL 20 CO 0.08 0.54 -0.13 -1.28 0.02 0.00 0.00 177.57 176.80 2kr5 h SER 21 N 0.48 0.00 0.15 0.57 0.87 0.08 0.06 113.55 115.76 2kr5 h SER 21 Ca 0.02 0.00 -0.25 0.00 -1.23 0.00 0.00 61.79 60.33 2kr5 h SER 21 Cb 1.05 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 63.02 2kr5 h SER 21 CO 0.10 0.13 -1.21 -0.33 -0.53 0.00 0.00 176.83 174.99 2kr5 h GLU 22 N 0.00 0.32 0.00 2.24 5.08 -1.15 -2.64 114.58 118.43 2kr5 h GLU 22 Ca -0.00 -0.55 -0.09 0.00 -1.00 0.00 0.00 59.36 57.73 2kr5 h GLU 22 Cb 0.35 0.20 -0.01 0.00 0.50 0.00 0.00 28.75 29.79 2kr5 h GLU 22 CO 0.02 1.26 -0.93 0.93 -1.00 0.00 0.00 179.01 179.29 2kr5 h GLU 23 N -0.24 0.00 0.00 2.33 4.39 -1.36 -3.34 114.58 116.36 2kr5 h GLU 23 Ca -0.24 0.00 -0.28 0.00 0.34 0.00 0.00 59.36 59.19 2kr5 h GLU 23 Cb 1.80 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 30.40 2kr5 h GLU 23 CO 0.13 0.22 -1.86 0.43 -1.16 0.00 0.00 179.01 176.78 2kr5 n SER 24 N -2.93 0.58 0.00 1.42 7.64 -0.01 -4.98 113.62 115.35 2kr5 n SER 24 Ca -0.03 0.27 0.00 0.00 1.01 0.00 0.00 58.87 60.12 2kr5 n SER 24 Cb 0.70 0.38 0.00 0.00 -1.01 0.00 0.00 64.21 64.27 2kr5 n SER 24 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2kr5 n GLY 25 N 1.56 0.76 3.51 0.23 0.00 -0.99 -5.02 105.19 105.25 2kr5 n GLY 25 Ca -0.19 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.40 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 -2.79 5.06 0.37 -0.61 1.01 -1.23 -5.03 121.20 117.97 2kr5 s ILE 26 Ca 0.00 -0.08 -0.24 0.00 0.00 0.00 0.00 60.65 60.33 2kr5 s ILE 26 Cb 0.00 -4.00 -0.14 0.00 0.01 0.00 0.00 42.46 38.33 2kr5 s ILE 26 CO 0.00 -0.34 0.62 0.00 0.00 0.00 0.00 174.94 175.23 2kr5 n ALA 27 N 5.67 -1.47 -0.21 9.38 0.00 -1.26 -4.32 120.51 128.30 2kr5 n ALA 27 Ca -0.06 0.24 0.19 0.00 0.00 0.00 0.00 53.44 53.81 2kr5 n ALA 27 Cb 0.48 -1.79 0.54 0.00 0.00 0.00 0.00 19.45 18.68 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 1.05 0.34 -0.03 0.00 5.85 -1.90 0.20 115.31 120.82 2kr5 h LEU 28 Ca -0.38 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.37 2kr5 h LEU 28 Cb 1.39 -0.03 0.00 0.00 0.37 0.00 0.00 40.66 42.39 2kr5 h LEU 28 CO 0.54 0.15 0.00 -0.62 -0.34 0.00 0.00 178.44 178.16 2kr5 n GLU 29 N -4.47 0.03 0.00 1.25 -0.58 -1.26 -2.83 120.64 112.78 2kr5 n GLU 29 Ca 0.18 0.12 0.03 0.00 -0.42 0.00 0.00 57.16 57.07 2kr5 n GLU 29 Cb 0.69 -1.54 -0.01 0.00 -0.57 0.00 0.00 31.44 30.01 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 -1.59 3.17 -2.07 3.49 -0.58 0.63 -4.94 120.64 118.75 2kr5 n GLU 30 Ca 0.05 -0.33 -0.38 0.00 -0.42 0.00 0.00 57.16 56.09 2kr5 n GLU 30 Cb 0.28 -0.91 -0.03 0.00 -0.57 0.00 0.00 31.44 30.21 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 -1.65 3.27 0.26 -4.62 2.96 -0.67 -4.94 118.68 113.29 2kr5 s LEU 31 Ca 0.04 0.22 0.11 0.00 -0.22 0.00 0.00 54.13 54.28 2kr5 s LEU 31 Cb 0.05 -2.53 -0.05 0.00 0.50 0.00 0.00 46.19 44.16 2kr5 s LEU 31 CO 0.19 -2.37 -0.12 0.42 -1.32 0.00 0.00 176.35 173.15 2kr5 s THR 32 N 8.93 2.91 -1.30 3.68 -4.23 -1.26 -5.00 115.64 119.36 2kr5 s THR 32 Ca 0.65 -2.11 0.11 0.00 -1.18 0.00 0.00 61.69 59.16 2kr5 s THR 32 Cb -0.12 -2.52 0.16 0.00 1.34 0.00 0.00 72.50 71.37 2kr5 s THR 32 CO 0.19 -0.34 1.28 0.47 -0.54 0.00 0.00 174.62 175.68 2kr5 n ASP 33 N -0.58 0.00 0.20 3.99 8.00 -1.26 -1.62 116.55 125.28 2kr5 n ASP 33 Ca -0.07 0.24 0.08 0.00 0.71 0.00 0.00 54.79 55.75 2kr5 n ASP 33 Cb 0.59 -0.35 0.34 0.00 -0.02 0.00 0.00 41.12 41.68 2kr5 n ASP 33 CO 0.00 0.00 0.00 -0.78 -0.39 0.00 0.00 177.20 176.03 2kr5 h ASP 34 N 0.00 0.00 -4.02 -2.24 3.58 -1.96 -3.39 116.42 108.39 2kr5 h ASP 34 Ca 0.00 0.00 -0.51 0.00 0.42 0.00 0.00 57.03 56.94 2kr5 h ASP 34 Cb 0.13 0.00 0.07 0.00 1.72 0.00 0.00 39.33 41.25 2kr5 h ASP 34 CO 0.00 0.30 0.48 -0.44 -2.88 0.00 0.00 179.24 176.71 2kr5 s SER 35 N -6.30 6.05 -0.10 2.28 0.01 -0.64 -4.96 113.70 110.05 2kr5 s SER 35 Ca 0.01 2.32 0.00 0.00 1.31 0.00 0.00 55.95 59.59 2kr5 s SER 35 Cb 0.10 -2.60 0.02 0.00 0.21 0.00 0.00 66.02 63.75 2kr5 s SER 35 CO 0.67 -1.00 -0.09 0.21 0.41 0.00 0.00 173.24 173.44 2kr5 s ASN 36 N -1.39 2.04 0.12 2.44 3.84 -1.26 -2.60 114.94 118.12 2kr5 s ASN 36 Ca 0.65 -0.30 -0.22 0.00 0.21 0.00 0.00 52.86 53.20 2kr5 s ASN 36 Cb -0.29 -0.84 -0.05 0.00 -0.55 0.00 0.00 41.25 39.52 2kr5 s ASN 36 CO 0.34 -0.07 1.69 -0.26 -2.79 0.00 0.00 177.10 176.02 2kr5 h PHE 37 N 7.77 -0.24 0.00 0.43 0.04 0.09 0.35 116.94 125.37 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 1.15 0.12 -0.02 0.00 2.20 0.00 0.00 35.95 39.41 2kr5 h PHE 37 CO 0.48 -0.15 -0.54 0.00 -0.60 0.00 0.00 178.31 177.49 2kr5 h ALA 38 N 0.93 1.02 -0.13 2.45 0.00 -1.85 0.66 119.26 122.34 2kr5 h ALA 38 Ca 0.07 -0.50 -0.17 0.00 0.00 0.00 0.00 54.91 54.32 2kr5 h ALA 38 Cb 0.23 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 2kr5 h ALA 38 CO -0.17 0.68 -0.62 0.22 0.00 0.00 0.00 179.25 179.36 2kr5 h ASP 39 N 0.00 0.54 1.31 0.00 3.58 -1.71 -3.09 116.42 117.05 2kr5 h ASP 39 Ca -0.01 -0.32 -0.06 0.00 0.42 0.00 0.00 57.03 57.06 2kr5 h ASP 39 Cb 1.01 -0.16 -0.01 0.00 1.72 0.00 0.00 39.33 41.89 2kr5 h ASP 39 CO 0.07 1.03 -0.30 0.24 -2.88 0.00 0.00 179.24 177.40 2kr5 h MET 40 N 0.35 0.00 0.00 0.28 2.86 -0.03 -3.47 114.93 114.92 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 1.17 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.83 2kr5 h MET 40 CO 0.11 0.30 0.00 0.41 1.06 0.00 0.00 176.91 178.80 2kr5 n GLY 41 N 0.72 1.95 3.59 8.32 0.00 -0.74 -5.04 105.19 113.99 2kr5 n GLY 41 Ca 0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.61 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 3.63 0.70 -0.61 -1.09 0.15 -4.98 121.20 117.00 2kr5 s ILE 42 Ca 0.00 0.61 -0.10 0.00 -2.23 0.00 0.00 60.65 58.92 2kr5 s ILE 42 Cb 0.00 -3.96 0.02 0.00 -1.58 0.00 0.00 42.46 36.94 2kr5 s ILE 42 CO 0.00 -0.69 1.07 -0.62 -1.23 0.00 0.00 174.94 173.47 2kr5 s ASP 43 N 5.47 5.36 0.32 3.58 2.15 -1.26 -4.71 116.67 127.58 2kr5 s ASP 43 Ca 0.69 1.00 0.07 0.00 0.43 0.00 0.00 52.55 54.74 2kr5 s ASP 43 Cb -0.17 -1.80 0.77 0.00 -0.30 0.00 0.00 42.92 41.42 2kr5 s ASP 43 CO 0.30 -1.36 1.81 -1.28 -0.17 0.00 0.00 175.17 174.47 2kr5 h SER 44 N -0.61 0.74 0.70 -0.34 0.87 -1.98 -1.04 113.55 111.89 2kr5 h SER 44 Ca -0.45 0.07 -0.03 0.00 -1.23 0.00 0.00 61.79 60.15 2kr5 h SER 44 Cb 1.26 -0.06 -0.01 0.00 -0.44 0.00 0.00 62.40 63.15 2kr5 h SER 44 CO 0.63 0.30 -0.49 0.25 -0.53 0.00 0.00 176.83 177.00 2kr5 h LEU 45 N 0.74 -1.26 -1.14 2.23 7.12 -2.00 -2.34 115.31 118.66 2kr5 h LEU 45 Ca 0.54 0.08 -0.07 0.00 0.13 0.00 0.00 57.88 58.56 2kr5 h LEU 45 Cb 0.86 0.38 -0.01 0.00 -0.53 0.00 0.00 40.66 41.36 2kr5 h LEU 45 CO -0.31 -0.72 -0.17 0.77 -0.13 0.00 0.00 178.44 177.88 2kr5 h SER 46 N -1.13 0.39 -0.44 1.25 4.64 -1.85 -2.48 113.55 113.92 2kr5 h SER 46 Ca -0.09 -0.10 -0.01 0.00 -0.47 0.00 0.00 61.79 61.11 2kr5 h SER 46 Cb 0.93 -0.10 -0.02 0.00 -0.31 0.00 0.00 62.40 62.89 2kr5 h SER 46 CO 0.06 0.58 0.24 0.28 -0.87 0.00 0.00 176.83 177.11 2kr5 h SER 47 N 0.37 0.59 1.29 4.97 0.02 -1.04 0.13 113.55 119.88 2kr5 h SER 47 Ca 0.07 -0.05 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 2kr5 h SER 47 Cb 0.51 -0.15 0.00 0.00 0.14 0.00 0.00 62.40 62.90 2kr5 h SER 47 CO 0.03 0.50 -0.39 -0.03 -1.14 0.00 0.00 176.83 175.80 2kr5 h MET 48 N 0.66 0.00 0.13 3.45 1.85 -0.98 -3.15 114.93 116.89 2kr5 h MET 48 Ca 0.17 0.00 -0.35 0.00 -0.61 0.00 0.00 59.70 58.90 2kr5 h MET 48 Cb 0.06 0.00 -0.01 0.00 0.43 0.00 0.00 31.60 32.08 2kr5 h MET 48 CO -0.02 0.00 -1.90 0.28 -0.40 0.00 0.00 176.91 174.86 2kr5 h VAL 49 N 0.00 0.73 -0.11 -5.77 2.07 -0.92 -2.83 116.25 109.42 2kr5 h VAL 49 Ca 0.00 -2.43 0.04 0.00 0.82 0.00 0.00 66.70 65.14 2kr5 h VAL 49 Cb 0.84 2.57 -0.05 0.00 -1.52 0.00 0.00 31.29 33.12 2kr5 h VAL 49 CO 0.00 0.86 -0.24 0.40 0.02 0.00 0.00 177.57 178.61 2kr5 h ILE 50 N 0.07 0.43 0.00 4.57 2.04 -0.90 0.35 117.51 124.07 2kr5 h ILE 50 Ca -0.39 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.46 2kr5 h ILE 50 Cb 2.05 0.43 -0.00 0.00 -0.74 0.00 0.00 36.82 38.55 2kr5 h ILE 50 CO 0.11 0.00 -0.06 1.23 0.00 0.00 0.00 178.15 179.43 2kr5 h GLY 51 N -0.31 0.00 0.64 5.37 0.00 -1.68 -2.02 103.07 105.07 2kr5 h GLY 51 Ca 0.10 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.32 2kr5 h GLY 51 CO -0.29 0.00 -0.41 1.76 0.00 0.00 0.00 176.54 177.60 2kr5 h SER 52 N 0.00 0.39 0.27 0.19 0.02 -0.87 -3.22 113.55 110.34 2kr5 h SER 52 Ca -0.00 -0.74 -0.02 0.00 -0.84 0.00 0.00 61.79 60.19 2kr5 h SER 52 Cb 0.16 -0.12 -0.00 0.00 0.14 0.00 0.00 62.40 62.57 2kr5 h SER 52 CO 0.01 1.08 -0.11 0.03 -1.14 0.00 0.00 176.83 176.70 2kr5 h ARG 53 N -0.26 0.00 -0.93 3.45 3.08 0.10 0.11 114.38 119.92 2kr5 h ARG 53 Ca -0.05 0.00 0.07 0.00 0.07 0.00 0.00 59.98 60.07 2kr5 h ARG 53 Cb 1.13 0.00 -0.07 0.00 0.08 0.00 0.00 29.97 31.11 2kr5 h ARG 53 CO 0.08 0.11 0.59 0.74 -1.07 0.00 0.00 179.97 180.42 2kr5 h PHE 54 N 0.00 1.09 0.00 3.04 0.04 -1.39 0.11 116.94 119.83 2kr5 h PHE 54 Ca -0.00 0.03 -0.21 0.00 2.80 0.00 0.00 57.97 60.58 2kr5 h PHE 54 Cb 0.27 -0.35 -0.03 0.00 2.20 0.00 0.00 35.95 38.04 2kr5 h PHE 54 CO 0.00 0.55 -1.03 0.00 -0.60 0.00 0.00 178.31 177.22 2kr5 h ARG 55 N 1.06 0.00 0.03 1.51 3.08 -0.89 0.29 114.38 119.46 2kr5 h ARG 55 Ca 0.41 -0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.46 2kr5 h ARG 55 Cb 0.19 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.25 2kr5 h ARG 55 CO -0.18 0.98 -0.01 0.93 -1.07 0.00 0.00 179.97 180.61 2kr5 h GLU 56 N 0.00 -0.04 0.09 0.04 5.08 -0.75 -3.22 114.58 115.78 2kr5 h GLU 56 Ca -0.02 0.00 -0.32 0.00 -1.00 0.00 0.00 59.36 58.02 2kr5 h GLU 56 Cb 1.78 0.01 -0.02 0.00 0.50 0.00 0.00 28.75 31.02 2kr5 h GLU 56 CO 0.13 -0.02 -1.71 0.22 -1.00 0.00 0.00 179.01 176.62 2kr5 h ASP 57 N -0.84 0.29 0.06 1.42 3.58 -0.99 -3.38 116.42 116.56 2kr5 h ASP 57 Ca -0.00 -0.52 -0.37 0.00 0.42 0.00 0.00 57.03 56.56 2kr5 h ASP 57 Cb 0.03 -0.09 -0.07 0.00 1.72 0.00 0.00 39.33 40.92 2kr5 h ASP 57 CO 0.01 1.45 -2.33 0.18 -2.88 0.00 0.00 179.24 175.67 2kr5 n LEU 58 N -3.35 1.03 -0.32 2.28 4.32 -1.17 -5.02 117.00 114.76 2kr5 n LEU 58 Ca -0.21 0.01 0.00 0.00 -0.02 0.00 0.00 56.01 55.79 2kr5 n LEU 58 Cb 1.05 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.85 2kr5 n LEU 58 CO 0.47 0.63 0.00 0.61 -1.22 0.00 0.00 177.39 177.87 2kr5 n GLY 59 N 1.88 0.91 3.69 -0.72 0.00 0.78 -4.99 105.19 106.74 2kr5 n GLY 59 Ca -0.35 -0.59 -0.42 0.00 0.00 0.00 0.00 46.02 44.66 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 -0.65 4.27 -1.30 0.99 1.43 0.28 -4.93 118.68 118.78 2kr5 s LEU 60 Ca 0.00 1.53 -0.18 0.00 -1.03 0.00 0.00 54.13 54.45 2kr5 s LEU 60 Cb 0.00 -3.52 0.03 0.00 0.03 0.00 0.00 46.19 42.73 2kr5 s LEU 60 CO 0.00 -0.38 1.90 0.47 0.23 0.00 0.00 176.35 178.56 2kr5 n ASP 61 N 4.70 4.31 0.00 2.29 8.00 -1.26 -4.31 116.55 130.28 2kr5 n ASP 61 Ca 0.07 -2.86 0.00 0.00 0.71 0.00 0.00 54.79 52.71 2kr5 n ASP 61 Cb 0.49 -1.69 0.00 0.00 -0.02 0.00 0.00 41.12 39.90 2kr5 n ASP 61 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 2kr5 n LEU 62 N 8.48 0.25 0.00 0.64 4.77 -1.26 -4.94 117.00 124.94 2kr5 n LEU 62 Ca 0.49 0.01 0.00 0.00 -0.03 0.00 0.00 56.01 56.49 2kr5 n LEU 62 Cb 0.44 -0.13 0.00 0.00 -2.33 0.00 0.00 43.42 41.40 2kr5 n LEU 62 CO 0.81 -0.13 0.00 0.61 -1.33 0.00 0.00 177.39 177.35 2kr5 n GLY 63 N 2.25 2.89 0.02 -0.72 0.00 -1.26 -4.94 105.19 103.45 2kr5 n GLY 63 Ca 0.00 -1.57 0.13 0.00 0.00 0.00 0.00 46.02 44.59 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 -1.74 0.07 -0.14 1.61 -0.04 -1.26 -3.64 135.00 129.86 2kr5 n PRO 64 Ca 0.00 0.05 0.09 0.00 -0.04 0.00 0.00 63.50 63.60 2kr5 n PRO 64 Cb 0.00 -1.57 0.28 0.00 -0.04 0.00 0.00 33.50 32.17 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 -1.68 1.89 -3.27 0.54 -0.58 -1.26 -4.86 120.64 111.41 2kr5 n GLU 65 Ca 0.06 -1.35 -0.40 0.00 -0.42 0.00 0.00 57.16 55.05 2kr5 n GLU 65 Cb 0.36 -1.38 -0.08 0.00 -0.57 0.00 0.00 31.44 29.78 2kr5 n GLU 65 CO 0.00 0.00 0.00 0.12 -0.48 0.00 0.00 177.13 176.77 2kr5 s PHE 66 N -1.63 3.26 -0.04 -0.32 5.36 -1.24 -5.04 117.98 118.33 2kr5 s PHE 66 Ca 0.31 0.59 -0.02 0.00 -0.96 0.00 0.00 56.93 56.85 2kr5 s PHE 66 Cb 0.17 -2.69 0.03 0.00 -0.34 0.00 0.00 43.02 40.19 2kr5 s PHE 66 CO 0.24 -0.27 0.05 -1.12 -1.46 0.00 0.00 175.22 172.66 2kr5 s SER 67 N 1.56 1.00 0.49 6.13 0.01 -1.26 -4.73 113.70 116.91 2kr5 s SER 67 Ca 0.20 0.07 0.16 0.00 1.31 0.00 0.00 55.95 57.69 2kr5 s SER 67 Cb -0.16 -0.14 1.20 0.00 0.21 0.00 0.00 66.02 67.13 2kr5 s SER 67 CO 0.09 -0.23 2.09 -0.07 0.41 0.00 0.00 173.24 175.53 2kr5 h LEU 68 N 8.28 0.12 -1.55 2.44 3.38 -1.88 -1.30 115.31 124.80 2kr5 h LEU 68 Ca -0.17 -0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.80 2kr5 h LEU 68 Cb 1.12 -0.03 0.00 0.00 0.09 0.00 0.00 40.66 41.84 2kr5 h LEU 68 CO 0.20 0.08 0.14 0.15 0.09 0.00 0.00 178.44 179.10 2kr5 h PHE 69 N 0.13 0.00 0.00 1.13 3.57 -1.83 -0.44 116.94 119.50 2kr5 h PHE 69 Ca 0.09 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.59 2kr5 h PHE 69 Cb 0.20 0.00 0.00 0.00 2.79 0.00 0.00 35.95 38.94 2kr5 h PHE 69 CO -0.00 0.00 -0.67 -0.89 -2.23 0.00 0.00 178.31 174.52 2kr5 n ILE 70 N -2.39 0.00 0.97 1.41 5.41 -0.92 -4.83 119.36 119.00 2kr5 n ILE 70 Ca -0.02 0.00 0.12 0.00 1.00 0.00 0.00 62.75 63.86 2kr5 n ILE 70 Cb 0.18 -0.49 0.29 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 -1.85 0.45 -3.66 4.38 8.00 -0.54 -4.81 116.55 118.52 2kr5 n ASP 71 Ca 0.00 -0.13 -0.10 0.00 0.71 0.00 0.00 54.79 55.28 2kr5 n ASP 71 Cb 0.33 0.15 -0.10 0.00 -0.02 0.00 0.00 41.12 41.48 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 5.36 1.50 -2.88 0.00 -2.24 -1.26 -4.49 114.28 110.27 2kr5 n THR 73 Ca -0.08 -0.28 -0.11 0.00 -2.27 0.00 0.00 64.05 61.31 2kr5 n THR 73 Cb 0.50 -1.96 0.04 0.00 -2.10 0.00 0.00 70.33 66.81 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 -4.27 0.00 0.02 4.28 -2.24 -1.26 0.78 114.28 111.58 2kr5 n THR 74 Ca -0.46 -1.00 -0.18 0.00 -2.27 0.00 0.00 64.05 60.14 2kr5 n THR 74 Cb 0.81 -0.83 -0.14 0.00 -2.10 0.00 0.00 70.33 68.08 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 -0.08 1.56 0.00 2.28 2.07 -1.70 -3.23 116.25 117.14 2kr5 h VAL 75 Ca -0.15 -2.39 -0.01 0.00 0.82 0.00 0.00 66.70 64.96 2kr5 h VAL 75 Cb 0.67 3.12 -0.00 0.00 -1.52 0.00 0.00 31.29 33.56 2kr5 h VAL 75 CO 0.20 0.67 -0.06 -0.09 0.02 0.00 0.00 177.57 178.32 2kr5 h ARG 76 N -0.46 0.00 -0.52 1.57 9.65 -1.87 -0.34 114.38 122.42 2kr5 h ARG 76 Ca -0.10 0.00 0.03 0.00 -1.10 0.00 0.00 59.98 58.81 2kr5 h ARG 76 Cb 1.43 0.00 -0.03 0.00 -1.39 0.00 0.00 29.97 29.98 2kr5 h ARG 76 CO 0.11 0.06 0.35 0.00 2.80 0.00 0.00 179.97 183.28 2kr5 h ALA 77 N 1.94 1.73 -0.03 2.80 0.00 -1.94 0.41 119.26 124.18 2kr5 h ALA 77 Ca -0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 2kr5 h ALA 77 Cb 0.14 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 17.76 2kr5 h ALA 77 CO 0.01 0.22 -0.08 1.25 0.00 0.00 0.00 179.25 180.64 2kr5 h LEU 78 N 0.61 0.13 -0.14 0.00 6.46 -1.17 -2.68 115.31 118.53 2kr5 h LEU 78 Ca 0.21 -0.60 0.05 0.00 -0.12 0.00 0.00 57.88 57.41 2kr5 h LEU 78 Cb 0.07 -0.04 -0.07 0.00 -0.73 0.00 0.00 40.66 39.90 2kr5 h LEU 78 CO -0.05 0.71 -0.38 0.11 -0.62 0.00 0.00 178.44 178.21 2kr5 h LYS 79 N -0.44 -0.43 -0.53 1.25 1.79 -0.97 -0.99 116.57 116.25 2kr5 h LYS 79 Ca -0.00 0.03 0.07 0.00 -2.18 0.00 0.00 60.65 58.57 2kr5 h LYS 79 Cb 0.69 0.10 -0.03 0.00 -1.58 0.00 0.00 32.23 31.41 2kr5 h LYS 79 CO 0.02 -0.29 0.35 0.22 -1.08 0.00 0.00 179.45 178.67 2kr5 h ASP 80 N -0.45 0.38 0.19 0.86 3.58 -0.28 -0.56 116.42 120.15 2kr5 h ASP 80 Ca 0.09 0.00 -0.16 0.00 0.42 0.00 0.00 57.03 57.37 2kr5 h ASP 80 Cb 0.59 -0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.56 2kr5 h ASP 80 CO -0.38 0.24 -0.63 0.15 -2.88 0.00 0.00 179.24 175.74 2kr5 h PHE 81 N 0.43 0.55 0.10 0.28 3.57 -0.91 -1.44 116.94 119.52 2kr5 h PHE 81 Ca 0.23 -0.21 -0.01 0.00 3.53 0.00 0.00 57.97 61.51 2kr5 h PHE 81 Cb 0.37 -0.10 0.00 0.00 2.79 0.00 0.00 35.95 39.01 2kr5 h PHE 81 CO -0.00 0.93 -0.05 0.52 -2.23 0.00 0.00 178.31 177.48 2kr5 h MET 82 N 0.31 -0.13 -0.11 1.11 2.86 0.12 -3.30 114.93 115.77 2kr5 h MET 82 Ca -0.01 0.01 -0.15 0.00 -2.06 0.00 0.00 59.70 57.49 2kr5 h MET 82 Cb 1.17 0.03 -0.01 0.00 0.06 0.00 0.00 31.60 32.85 2kr5 h MET 82 CO 0.11 0.37 -0.56 -0.07 1.06 0.00 0.00 176.91 177.82 2kr5 h LEU 83 N -0.79 0.39 0.00 1.22 4.07 -1.45 0.32 115.31 119.08 2kr5 h LEU 83 Ca -0.01 -0.21 0.00 0.00 0.08 0.00 0.00 57.88 57.73 2kr5 h LEU 83 Cb 0.57 -0.11 0.00 0.00 1.08 0.00 0.00 40.66 42.20 2kr5 h LEU 83 CO 0.02 0.87 0.00 0.61 -1.08 0.00 0.00 178.44 178.87 2kr5 n GLY 84 N 0.21 3.39 1.52 0.83 0.00 -0.58 -4.18 105.19 106.38 2kr5 n GLY 84 Ca -0.03 -0.83 -0.06 0.00 0.00 0.00 0.00 46.02 45.10 2kr5 n GLY 84 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2kr5 n SER 85 N 0.00 4.95 -0.88 1.61 2.88 -1.00 -4.07 113.62 117.12 2kr5 n SER 85 Ca 0.00 -2.55 0.07 0.00 -1.33 0.00 0.00 58.87 55.07 2kr5 n SER 85 Cb 0.00 -0.93 0.23 0.00 -0.75 0.00 0.00 64.21 62.75 2kr5 n SER 85 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2kr5 n GLY 86 N 0.79 3.32 3.67 0.46 0.00 -1.26 -4.95 105.19 107.23 2kr5 n GLY 86 Ca 0.11 -0.73 -0.40 0.00 0.00 0.00 0.00 46.02 45.00 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 -1.39 6.78 0.00 1.61 2.15 -1.26 -5.00 116.67 119.57 2kr5 s ASP 87 Ca 0.35 0.95 0.00 0.00 0.43 0.00 0.00 52.55 54.29 2kr5 s ASP 87 Cb 0.25 -2.38 0.00 0.00 -0.30 0.00 0.00 42.92 40.49 2kr5 s ASP 87 CO 0.14 -0.26 0.00 0.00 -0.17 0.00 0.00 175.17 174.88 2kr5 n ALA 88 N 4.81 0.00 0.00 3.66 0.00 -1.26 -5.22 120.51 122.49 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 0.50 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.95 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91