#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 3.63 0.18 0.00 1.00 -1.26 -4.94 119.30 117.92 2kr5 s MET 2 Ca 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 55.69 55.64 2kr5 s MET 2 Cb 0.00 -3.23 0.00 0.00 0.00 0.00 0.00 34.83 31.60 2kr5 s MET 2 CO 0.00 0.69 0.00 0.00 0.00 0.00 0.00 175.02 175.71 2kr5 n ALA 3 N 2.21 -2.44 -3.11 3.03 0.00 -1.26 -5.03 120.51 113.91 2kr5 n ALA 3 Ca -0.18 0.22 -0.18 0.00 0.00 0.00 0.00 53.44 53.30 2kr5 n ALA 3 Cb 0.54 -0.93 -0.05 0.00 0.00 0.00 0.00 19.45 19.01 2kr5 n ALA 3 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 2kr5 n LYS 4 N -0.18 0.40 -0.01 0.00 4.81 -1.26 -5.06 118.16 116.85 2kr5 n LYS 4 Ca 0.00 -2.69 0.00 0.00 -0.87 0.00 0.00 58.31 54.75 2kr5 n LYS 4 Cb 0.00 -1.54 0.00 0.00 0.02 0.00 0.00 35.03 33.51 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 2.66 -1.38 0.17 3.14 0.00 -1.26 -4.95 105.19 103.56 2kr5 n GLY 5 Ca 0.24 -1.13 -0.06 0.00 0.00 0.00 0.00 46.02 45.08 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 0.00 1.61 2.07 -1.24 -3.48 116.25 115.20 2kr5 h VAL 6 Ca 0.00 -0.58 0.00 0.00 0.82 0.00 0.00 66.70 66.94 2kr5 h VAL 6 Cb 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 29.77 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 0.75 0.77 3.41 2.17 0.00 0.79 -5.04 105.19 108.05 2kr5 n GLY 7 Ca -0.04 -0.65 -0.21 0.00 0.00 0.00 0.00 46.02 45.11 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 -0.40 2.04 0.51 1.61 -7.23 -1.03 -5.01 120.40 110.90 2kr5 s VAL 8 Ca 0.00 -2.28 0.00 0.00 -1.81 0.00 0.00 61.98 57.90 2kr5 s VAL 8 Cb 0.00 -2.23 0.10 0.00 0.56 0.00 0.00 36.38 34.82 2kr5 s VAL 8 CO 0.00 -0.46 0.71 -1.54 -0.31 0.00 0.00 175.10 173.49 2kr5 n SER 9 N -0.52 0.98 0.25 4.85 3.41 -1.26 -4.77 113.62 116.56 2kr5 n SER 9 Ca -0.06 -1.82 0.13 0.00 -0.26 0.00 0.00 58.87 56.86 2kr5 n SER 9 Cb 0.61 -0.46 0.63 0.00 -0.26 0.00 0.00 64.21 64.73 2kr5 n SER 9 CO 0.00 0.00 0.00 0.78 -0.16 0.00 0.00 175.04 175.66 2kr5 h ASN 10 N -0.41 0.00 -0.63 4.04 4.21 -2.01 -2.24 115.58 118.54 2kr5 h ASN 10 Ca -0.23 0.00 0.03 0.00 1.21 0.00 0.00 56.30 57.31 2kr5 h ASN 10 Cb 0.87 0.00 -0.04 0.00 -1.12 0.00 0.00 38.32 38.03 2kr5 h ASN 10 CO 0.25 0.14 0.38 -0.08 -1.29 0.00 0.00 177.43 176.84 2kr5 h GLU 11 N 0.00 0.73 0.00 0.81 4.22 -1.99 0.11 114.58 118.46 2kr5 h GLU 11 Ca -0.00 -0.04 -0.07 0.00 0.08 0.00 0.00 59.36 59.32 2kr5 h GLU 11 Cb 0.52 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.60 2kr5 h GLU 11 CO 0.02 0.48 -0.35 0.87 -2.18 0.00 0.00 179.01 177.85 2kr5 h LYS 12 N 0.75 0.00 -0.00 1.92 1.57 -1.79 -1.37 116.57 117.66 2kr5 h LYS 12 Ca 0.26 0.00 -0.14 0.00 -1.87 0.00 0.00 60.65 58.89 2kr5 h LYS 12 Cb 0.03 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.32 2kr5 h LYS 12 CO -0.11 0.35 -0.67 1.25 -0.57 0.00 0.00 179.45 179.70 2kr5 h LEU 13 N 0.00 0.00 -0.14 2.94 5.85 -0.96 -0.34 115.31 122.66 2kr5 h LEU 13 Ca -0.00 -0.00 -0.18 0.00 0.84 0.00 0.00 57.88 58.54 2kr5 h LEU 13 Cb 0.98 -0.00 -0.03 0.00 0.37 0.00 0.00 40.66 41.99 2kr5 h LEU 13 CO 0.05 0.67 -0.86 0.44 -0.34 0.00 0.00 178.44 178.40 2kr5 h ASP 14 N 0.00 0.00 0.90 1.25 3.32 -0.48 -3.24 116.42 118.17 2kr5 h ASP 14 Ca -0.01 0.00 -0.23 0.00 0.02 0.00 0.00 57.03 56.82 2kr5 h ASP 14 Cb 1.19 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 40.71 2kr5 h ASP 14 CO 0.09 0.86 -1.13 0.00 -1.72 0.00 0.00 179.24 177.34 2kr5 h ALA 15 N 1.14 0.40 -0.20 3.45 0.00 -1.09 -3.26 119.26 119.70 2kr5 h ALA 15 Ca -0.01 -1.00 -0.06 0.00 0.00 0.00 0.00 54.91 53.85 2kr5 h ALA 15 Cb 1.60 -0.05 -0.01 0.00 0.00 0.00 0.00 17.79 19.34 2kr5 h ALA 15 CO 0.11 1.29 -0.11 -0.24 0.00 0.00 0.00 179.25 180.30 2kr5 h VAL 16 N 0.00 1.31 -0.49 0.00 3.04 -1.14 -3.17 116.25 115.80 2kr5 h VAL 16 Ca -0.06 -1.18 -0.01 0.00 -1.01 0.00 0.00 66.70 64.44 2kr5 h VAL 16 Cb 1.82 1.65 -0.02 0.00 -2.01 0.00 0.00 31.29 32.72 2kr5 h VAL 16 CO 0.13 0.36 0.27 0.24 -1.01 0.00 0.00 177.57 177.55 2kr5 h MET 17 N 0.13 0.68 -0.42 4.17 2.07 -1.65 0.25 114.93 120.14 2kr5 h MET 17 Ca 0.04 -0.07 -0.06 0.00 -2.07 0.00 0.00 59.70 57.55 2kr5 h MET 17 Cb 0.60 -0.14 -0.02 0.00 -1.87 0.00 0.00 31.60 30.17 2kr5 h MET 17 CO 0.03 0.50 0.02 0.07 1.07 0.00 0.00 176.91 178.61 2kr5 h ARG 18 N 0.68 0.67 0.03 1.72 0.11 -1.59 0.22 114.38 116.23 2kr5 h ARG 18 Ca 0.18 -0.16 -0.26 0.00 0.10 0.00 0.00 59.98 59.84 2kr5 h ARG 18 Cb 0.02 -0.09 0.01 0.00 1.11 0.00 0.00 29.97 31.03 2kr5 h ARG 18 CO -0.03 0.67 -1.06 0.28 0.10 0.00 0.00 179.97 179.94 2kr5 h VAL 19 N 0.64 1.34 -0.31 0.08 2.07 -1.16 -2.63 116.25 116.27 2kr5 h VAL 19 Ca 0.13 -2.41 -0.04 0.00 0.82 0.00 0.00 66.70 65.20 2kr5 h VAL 19 Cb 0.37 2.49 -0.01 0.00 -1.52 0.00 0.00 31.29 32.61 2kr5 h VAL 19 CO 0.01 0.73 0.04 0.58 0.02 0.00 0.00 177.57 178.95 2kr5 h VAL 20 N 0.29 1.24 -0.86 2.57 2.07 -0.72 -2.90 116.25 117.95 2kr5 h VAL 20 Ca -0.12 -0.84 -0.01 0.00 0.82 0.00 0.00 66.70 66.55 2kr5 h VAL 20 Cb 1.71 1.18 -0.04 0.00 -1.52 0.00 0.00 31.29 32.62 2kr5 h VAL 20 CO 0.20 0.28 0.52 0.28 0.02 0.00 0.00 177.57 178.86 2kr5 h SER 21 N 0.35 1.04 0.52 0.57 0.02 -0.54 0.62 113.55 116.13 2kr5 h SER 21 Ca 0.09 -0.07 -0.02 0.00 -0.84 0.00 0.00 61.79 60.96 2kr5 h SER 21 Cb 0.37 -0.26 -0.01 0.00 0.14 0.00 0.00 62.40 62.64 2kr5 h SER 21 CO 0.01 0.80 -0.35 -0.33 -1.14 0.00 0.00 176.83 175.82 2kr5 h GLU 22 N 1.19 -0.80 0.00 3.45 5.08 -1.44 0.15 114.58 122.21 2kr5 h GLU 22 Ca 0.31 0.05 -0.10 0.00 -1.00 0.00 0.00 59.36 58.63 2kr5 h GLU 22 Cb -0.05 0.18 -0.01 0.00 0.50 0.00 0.00 28.75 29.37 2kr5 h GLU 22 CO -0.06 -0.54 -0.46 0.93 -1.00 0.00 0.00 179.01 177.89 2kr5 h GLU 23 N -0.83 0.00 0.14 2.33 4.39 -1.29 -3.17 114.58 116.15 2kr5 h GLU 23 Ca -0.06 0.00 -0.21 0.00 0.34 0.00 0.00 59.36 59.43 2kr5 h GLU 23 Cb 0.69 0.00 0.02 0.00 -0.10 0.00 0.00 28.75 29.36 2kr5 h GLU 23 CO 0.04 0.46 -0.98 0.66 -1.16 0.00 0.00 179.01 178.03 2kr5 h SER 24 N 0.00 0.48 0.00 1.42 4.64 -0.89 -3.49 113.55 115.71 2kr5 h SER 24 Ca -0.00 -0.93 0.00 0.00 -0.47 0.00 0.00 61.79 60.39 2kr5 h SER 24 Cb 1.16 -0.15 0.00 0.00 -0.31 0.00 0.00 62.40 63.09 2kr5 h SER 24 CO 0.06 1.46 0.00 0.61 -0.87 0.00 0.00 176.83 178.09 2kr5 n GLY 25 N 1.69 1.00 3.31 -0.77 0.00 0.51 -5.00 105.19 105.94 2kr5 n GLY 25 Ca -0.16 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.51 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 3.16 0.40 -0.61 1.01 -1.03 -5.04 121.20 117.09 2kr5 s ILE 26 Ca 0.00 -0.58 -0.24 0.00 0.00 0.00 0.00 60.65 59.83 2kr5 s ILE 26 Cb 0.00 -2.40 -0.12 0.00 0.01 0.00 0.00 42.46 39.95 2kr5 s ILE 26 CO 0.00 0.47 0.81 0.00 0.00 0.00 0.00 174.94 176.22 2kr5 n ALA 27 N 4.39 -0.64 -0.26 9.38 0.00 -1.26 -4.38 120.51 127.74 2kr5 n ALA 27 Ca -0.18 0.23 0.11 0.00 0.00 0.00 0.00 53.44 53.60 2kr5 n ALA 27 Cb 0.51 -1.94 0.38 0.00 0.00 0.00 0.00 19.45 18.40 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 0.65 0.00 0.00 5.85 -1.92 0.67 115.31 121.83 2kr5 h LEU 28 Ca -0.42 0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.34 2kr5 h LEU 28 Cb 1.37 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 42.30 2kr5 h LEU 28 CO 0.55 0.34 0.00 -0.62 -0.34 0.00 0.00 178.44 178.37 2kr5 n GLU 29 N -4.55 0.01 0.00 1.25 -0.58 -1.26 -2.49 120.64 113.02 2kr5 n GLU 29 Ca 0.16 0.13 0.05 0.00 -0.42 0.00 0.00 57.16 57.08 2kr5 n GLU 29 Cb 0.44 -1.50 -0.02 0.00 -0.57 0.00 0.00 31.44 29.79 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 2.59 -2.15 3.49 -0.58 0.16 -4.91 120.64 117.74 2kr5 n GLU 30 Ca 0.05 -0.42 -0.37 0.00 -0.42 0.00 0.00 57.16 55.99 2kr5 n GLU 30 Cb 0.25 -1.05 -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 -1.89 3.26 0.29 -4.62 2.96 -0.79 -4.94 118.68 112.94 2kr5 s LEU 31 Ca 0.07 -0.01 0.08 0.00 -0.22 0.00 0.00 54.13 54.05 2kr5 s LEU 31 Cb 0.08 -2.54 -0.03 0.00 0.50 0.00 0.00 46.19 44.20 2kr5 s LEU 31 CO 0.30 -2.30 0.20 0.42 -1.32 0.00 0.00 176.35 173.65 2kr5 s THR 32 N 8.48 3.82 -1.45 3.68 -4.23 -1.26 -5.00 115.64 119.69 2kr5 s THR 32 Ca 0.61 -1.49 0.25 0.00 -1.18 0.00 0.00 61.69 59.88 2kr5 s THR 32 Cb -0.10 -3.20 0.44 0.00 1.34 0.00 0.00 72.50 70.97 2kr5 s THR 32 CO 0.16 -0.27 1.83 0.47 -0.54 0.00 0.00 174.62 176.26 2kr5 n ASP 33 N -1.21 0.00 0.16 3.99 8.00 -1.26 -2.95 116.55 123.28 2kr5 n ASP 33 Ca -0.05 -0.09 0.07 0.00 0.71 0.00 0.00 54.79 55.43 2kr5 n ASP 33 Cb 0.59 -0.28 0.08 0.00 -0.02 0.00 0.00 41.12 41.49 2kr5 n ASP 33 CO 0.00 0.00 0.00 0.44 -0.39 0.00 0.00 177.20 177.25 2kr5 h ASP 34 N 0.00 0.00 -4.00 -2.24 5.19 -1.97 -3.37 116.42 110.03 2kr5 h ASP 34 Ca 0.00 0.00 -0.45 0.00 -0.62 0.00 0.00 57.03 55.96 2kr5 h ASP 34 Cb 0.23 0.00 -0.02 0.00 0.18 0.00 0.00 39.33 39.72 2kr5 h ASP 34 CO 0.00 0.26 0.30 -0.44 -3.12 0.00 0.00 179.24 176.23 2kr5 s SER 35 N -6.22 6.92 -0.12 6.45 0.01 -1.15 -4.98 113.70 114.60 2kr5 s SER 35 Ca 0.04 1.62 0.00 0.00 1.31 0.00 0.00 55.95 58.92 2kr5 s SER 35 Cb 0.07 -2.51 -0.02 0.00 0.21 0.00 0.00 66.02 63.77 2kr5 s SER 35 CO 0.72 -0.33 -0.12 0.21 0.41 0.00 0.00 173.24 174.13 2kr5 s ASN 36 N -2.19 4.08 0.15 2.44 3.84 -1.26 -3.12 114.94 118.88 2kr5 s ASN 36 Ca 0.60 -0.30 -0.17 0.00 0.21 0.00 0.00 52.86 53.21 2kr5 s ASN 36 Cb -0.09 -1.54 0.04 0.00 -0.55 0.00 0.00 41.25 39.10 2kr5 s ASN 36 CO 0.14 0.19 1.77 -0.26 -2.79 0.00 0.00 177.10 176.14 2kr5 h PHE 37 N 6.54 0.29 -0.04 0.43 0.04 -0.81 -1.09 116.94 122.30 2kr5 h PHE 37 Ca -0.28 0.02 -0.13 0.00 2.80 0.00 0.00 57.97 60.37 2kr5 h PHE 37 Cb 1.21 -0.08 -0.01 0.00 2.20 0.00 0.00 35.95 39.26 2kr5 h PHE 37 CO 0.50 0.15 -0.56 0.00 -0.60 0.00 0.00 178.31 177.80 2kr5 h ALA 38 N 1.19 0.99 -0.08 2.45 0.00 -1.85 -1.50 119.26 120.47 2kr5 h ALA 38 Ca 0.15 -0.51 -0.10 0.00 0.00 0.00 0.00 54.91 54.44 2kr5 h ALA 38 Cb 0.08 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.77 2kr5 h ALA 38 CO -0.12 0.70 -0.41 0.22 0.00 0.00 0.00 179.25 179.64 2kr5 h ASP 39 N 0.09 0.19 1.70 0.00 3.58 -1.78 -2.99 116.42 117.19 2kr5 h ASP 39 Ca -0.00 -0.08 0.00 0.00 0.42 0.00 0.00 57.03 57.37 2kr5 h ASP 39 Cb 1.02 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 42.02 2kr5 h ASP 39 CO 0.08 0.58 -0.20 0.24 -2.88 0.00 0.00 179.24 177.06 2kr5 h MET 40 N 0.15 0.00 0.00 0.28 2.86 -0.89 -3.47 114.93 113.86 2kr5 h MET 40 Ca 0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 2kr5 h MET 40 Cb 0.79 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.45 2kr5 h MET 40 CO 0.06 0.00 0.00 0.41 1.06 0.00 0.00 176.91 178.44 2kr5 n GLY 41 N 1.16 1.87 3.59 8.32 0.00 -1.02 -5.05 105.19 114.06 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 3.86 0.90 -0.61 -1.09 -0.59 -5.00 121.20 116.67 2kr5 s ILE 42 Ca 0.00 0.84 -0.12 0.00 -2.23 0.00 0.00 60.65 59.14 2kr5 s ILE 42 Cb 0.00 -4.27 0.19 0.00 -1.58 0.00 0.00 42.46 36.80 2kr5 s ILE 42 CO 0.00 -0.88 1.24 -1.81 -1.23 0.00 0.00 174.94 172.26 2kr5 s ASP 43 N 4.15 3.38 0.47 3.58 1.01 -1.26 -4.71 116.67 123.28 2kr5 s ASP 43 Ca 0.59 0.02 0.19 0.00 0.71 0.00 0.00 52.55 54.06 2kr5 s ASP 43 Cb -0.13 -0.12 1.14 0.00 1.01 0.00 0.00 42.92 44.83 2kr5 s ASP 43 CO 0.30 -2.54 2.00 -1.28 0.21 0.00 0.00 175.17 173.87 2kr5 h SER 44 N -1.35 0.00 0.51 0.27 0.87 -1.95 -2.02 113.55 109.87 2kr5 h SER 44 Ca -0.41 0.00 -0.03 0.00 -1.23 0.00 0.00 61.79 60.12 2kr5 h SER 44 Cb 1.24 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 63.20 2kr5 h SER 44 CO 0.36 0.18 -0.25 0.25 -0.53 0.00 0.00 176.83 176.85 2kr5 h LEU 45 N 0.00 -0.58 -0.71 2.23 7.12 -1.99 -2.73 115.31 118.65 2kr5 h LEU 45 Ca -0.00 0.02 -0.06 0.00 0.13 0.00 0.00 57.88 57.97 2kr5 h LEU 45 Cb 0.36 0.15 -0.03 0.00 -0.53 0.00 0.00 40.66 40.62 2kr5 h LEU 45 CO 0.02 -0.29 0.21 0.77 -0.13 0.00 0.00 178.44 179.03 2kr5 h SER 46 N -0.94 1.04 0.20 1.25 4.64 -1.92 -1.65 113.55 116.16 2kr5 h SER 46 Ca -0.07 -0.21 -0.04 0.00 -0.47 0.00 0.00 61.79 61.00 2kr5 h SER 46 Cb 0.53 -0.27 -0.01 0.00 -0.31 0.00 0.00 62.40 62.34 2kr5 h SER 46 CO 0.12 0.97 -0.20 0.77 -0.87 0.00 0.00 176.83 177.62 2kr5 h SER 47 N 1.04 0.00 0.28 4.97 4.64 -1.48 -0.23 113.55 122.78 2kr5 h SER 47 Ca 0.23 0.00 -0.23 0.00 -0.47 0.00 0.00 61.79 61.32 2kr5 h SER 47 Cb 0.31 0.00 0.01 0.00 -0.31 0.00 0.00 62.40 62.41 2kr5 h SER 47 CO -0.01 0.20 -0.95 -0.03 -0.87 0.00 0.00 176.83 175.17 2kr5 h MET 48 N 0.00 0.46 -0.18 4.77 -1.53 -1.08 -2.99 114.93 114.39 2kr5 h MET 48 Ca -0.00 -0.49 -0.17 0.00 -3.44 0.00 0.00 59.70 55.60 2kr5 h MET 48 Cb 0.35 0.14 -0.00 0.00 -0.55 0.00 0.00 31.60 31.54 2kr5 h MET 48 CO 0.03 1.14 -0.59 0.28 0.14 0.00 0.00 176.91 177.90 2kr5 h VAL 49 N 0.26 1.32 -0.07 -5.77 2.07 -0.51 -2.17 116.25 111.38 2kr5 h VAL 49 Ca -0.09 -1.85 0.02 0.00 0.82 0.00 0.00 66.70 65.59 2kr5 h VAL 49 Cb 1.59 1.82 -0.02 0.00 -1.52 0.00 0.00 31.29 33.17 2kr5 h VAL 49 CO 0.17 0.58 -0.03 0.40 0.02 0.00 0.00 177.57 178.71 2kr5 h ILE 50 N 0.43 0.91 -0.81 4.57 2.04 -1.10 -1.39 117.51 122.16 2kr5 h ILE 50 Ca -0.00 0.00 0.05 0.00 1.00 0.00 0.00 64.86 65.91 2kr5 h ILE 50 Cb 1.15 0.91 -0.05 0.00 -0.74 0.00 0.00 36.82 38.09 2kr5 h ILE 50 CO 0.11 0.00 0.53 1.23 0.00 0.00 0.00 178.15 180.02 2kr5 h GLY 51 N -0.01 1.13 0.87 5.37 0.00 -1.35 -1.10 103.07 107.97 2kr5 h GLY 51 Ca 0.04 -0.37 -0.01 0.00 0.00 0.00 0.00 47.33 46.99 2kr5 h GLY 51 CO -0.08 0.29 0.05 0.23 0.00 0.00 0.00 176.54 177.03 2kr5 h SER 52 N 0.92 0.19 -0.24 0.19 0.87 -1.01 -3.01 113.55 111.46 2kr5 h SER 52 Ca 0.34 -0.17 -0.01 0.00 -1.23 0.00 0.00 61.79 60.72 2kr5 h SER 52 Cb 0.16 -0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 62.06 2kr5 h SER 52 CO -0.11 0.30 0.14 0.03 -0.53 0.00 0.00 176.83 176.66 2kr5 h ARG 53 N 0.06 0.36 -0.97 2.24 3.08 -0.31 0.11 114.38 118.94 2kr5 h ARG 53 Ca 0.04 -0.03 0.14 0.00 0.07 0.00 0.00 59.98 60.20 2kr5 h ARG 53 Cb 0.17 -0.08 -0.09 0.00 0.08 0.00 0.00 29.97 30.06 2kr5 h ARG 53 CO -0.00 0.27 0.60 0.74 -1.07 0.00 0.00 179.97 180.50 2kr5 h PHE 54 N 0.36 1.07 0.14 3.04 0.04 -1.10 0.16 116.94 120.65 2kr5 h PHE 54 Ca 0.10 0.03 -0.30 0.00 2.80 0.00 0.00 57.97 60.60 2kr5 h PHE 54 Cb 0.02 -0.33 0.00 0.00 2.20 0.00 0.00 35.95 37.84 2kr5 h PHE 54 CO 0.00 0.37 -1.40 0.00 -0.60 0.00 0.00 178.31 176.68 2kr5 h ARG 55 N 0.89 0.29 0.00 1.51 3.08 -0.82 0.43 114.38 119.77 2kr5 h ARG 55 Ca 0.50 -0.50 -0.13 0.00 0.07 0.00 0.00 59.98 59.92 2kr5 h ARG 55 Cb 0.58 0.19 -0.02 0.00 0.08 0.00 0.00 29.97 30.80 2kr5 h ARG 55 CO -0.30 1.20 -0.76 0.93 -1.07 0.00 0.00 179.97 179.98 2kr5 h GLU 56 N 0.08 0.00 0.00 0.04 5.08 -0.85 -3.15 114.58 115.78 2kr5 h GLU 56 Ca -0.20 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.12 2kr5 h GLU 56 Cb 2.01 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 31.26 2kr5 h GLU 56 CO 0.19 0.89 -0.24 0.22 -1.00 0.00 0.00 179.01 179.08 2kr5 h ASP 57 N -1.00 0.01 0.00 1.42 1.82 -0.90 -3.41 116.42 114.36 2kr5 h ASP 57 Ca -0.20 -0.91 -0.07 0.00 -0.39 0.00 0.00 57.03 55.46 2kr5 h ASP 57 Cb 1.10 -0.00 -0.01 0.00 0.68 0.00 0.00 39.33 41.10 2kr5 h ASP 57 CO -0.12 1.10 -0.52 -0.07 -1.61 0.00 0.00 179.24 178.01 2kr5 h LEU 58 N -0.99 0.00 0.00 2.28 4.07 -1.50 -3.50 115.31 115.68 2kr5 h LEU 58 Ca -0.06 -0.34 0.00 0.00 0.08 0.00 0.00 57.88 57.55 2kr5 h LEU 58 Cb 1.07 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.81 2kr5 h LEU 58 CO -0.03 0.96 0.00 0.61 -1.08 0.00 0.00 178.44 178.90 2kr5 n GLY 59 N 1.60 1.98 3.75 0.83 0.00 0.11 -5.00 105.19 108.46 2kr5 n GLY 59 Ca -0.14 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.51 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 4.33 -0.75 0.99 1.43 0.11 -4.91 118.68 119.88 2kr5 s LEU 60 Ca 0.00 0.87 -0.13 0.00 -1.03 0.00 0.00 54.13 53.84 2kr5 s LEU 60 Cb 0.00 -2.68 0.19 0.00 0.03 0.00 0.00 46.19 43.73 2kr5 s LEU 60 CO 0.00 0.09 0.68 1.51 0.23 0.00 0.00 176.35 178.85 2kr5 s ASP 61 N 0.16 6.50 0.00 2.29 -4.77 -1.26 -3.33 116.67 116.26 2kr5 s ASP 61 Ca 0.26 -2.52 0.00 0.00 -3.30 0.00 0.00 52.55 46.99 2kr5 s ASP 61 Cb -0.16 -2.17 0.00 0.00 -1.09 0.00 0.00 42.92 39.50 2kr5 s ASP 61 CO 0.11 -0.61 0.00 0.18 0.70 0.00 0.00 175.17 175.55 2kr5 n LEU 62 N 4.19 0.54 0.00 2.11 7.99 -1.26 -5.13 117.00 125.45 2kr5 n LEU 62 Ca 0.08 0.21 0.00 0.00 -0.01 0.00 0.00 56.01 56.28 2kr5 n LEU 62 Cb 0.45 -0.35 0.00 0.00 -0.11 0.00 0.00 43.42 43.41 2kr5 n LEU 62 CO 0.37 -0.35 0.00 0.61 -1.51 0.00 0.00 177.39 176.52 2kr5 n GLY 63 N 2.01 2.63 0.24 -0.72 0.00 -1.26 -4.90 105.19 103.19 2kr5 n GLY 63 Ca 0.00 -1.43 0.04 0.00 0.00 0.00 0.00 46.02 44.63 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 -1.52 1.30 -0.01 1.61 -0.04 -1.26 -3.08 135.00 132.01 2kr5 n PRO 64 Ca 0.00 -0.46 0.02 0.00 -0.04 0.00 0.00 63.50 63.02 2kr5 n PRO 64 Cb 0.00 -1.17 0.02 0.00 -0.04 0.00 0.00 33.50 32.31 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 -0.18 -0.13 -3.09 0.54 2.13 -1.26 -4.99 120.64 113.66 2kr5 n GLU 65 Ca 0.07 -0.82 -0.41 0.00 0.66 0.00 0.00 57.16 56.66 2kr5 n GLU 65 Cb 0.13 -1.07 -0.06 0.00 0.27 0.00 0.00 31.44 30.70 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 -0.38 3.25 -0.05 4.31 5.36 -1.18 -5.03 117.98 124.27 2kr5 s PHE 66 Ca 0.05 0.76 -0.01 0.00 -0.96 0.00 0.00 56.93 56.76 2kr5 s PHE 66 Cb 0.03 -2.93 0.03 0.00 -0.34 0.00 0.00 43.02 39.81 2kr5 s PHE 66 CO 0.05 -0.40 0.02 0.45 -1.46 0.00 0.00 175.22 173.88 2kr5 s SER 67 N 1.53 1.05 0.30 6.13 0.15 -1.26 -4.85 113.70 116.75 2kr5 s SER 67 Ca 0.27 -0.01 -0.02 0.00 0.70 0.00 0.00 55.95 56.89 2kr5 s SER 67 Cb -0.15 -0.26 0.44 0.00 -1.71 0.00 0.00 66.02 64.34 2kr5 s SER 67 CO 0.10 -0.18 1.93 -0.07 1.20 0.00 0.00 173.24 176.22 2kr5 h LEU 68 N 8.02 0.89 0.00 3.45 3.38 -1.87 -0.62 115.31 128.56 2kr5 h LEU 68 Ca -0.24 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.67 2kr5 h LEU 68 Cb 1.13 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 41.65 2kr5 h LEU 68 CO 0.29 0.70 0.00 0.33 0.09 0.00 0.00 178.44 179.85 2kr5 n PHE 69 N -4.38 0.00 0.00 1.13 7.35 -1.26 -0.87 117.46 119.43 2kr5 n PHE 69 Ca 0.08 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.77 2kr5 n PHE 69 Cb 0.08 -0.35 0.00 0.00 0.35 0.00 0.00 39.48 39.56 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 -1.35 0.00 -0.07 -2.13 5.41 -0.70 -4.85 119.36 115.67 2kr5 n ILE 70 Ca 0.03 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.78 2kr5 n ILE 70 Cb 0.07 -0.53 0.00 0.00 -0.71 0.00 0.00 39.64 38.48 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 -2.42 1.62 -3.31 4.38 2.03 -0.32 -4.88 116.55 113.65 2kr5 n ASP 71 Ca 0.00 -1.69 -0.18 0.00 0.52 0.00 0.00 54.79 53.44 2kr5 n ASP 71 Cb 0.48 0.00 -0.07 0.00 -0.72 0.00 0.00 41.12 40.81 2kr5 n ASP 71 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2kr5 h THR 73 N 4.96 1.15 -1.29 0.00 1.35 -1.90 -3.40 112.91 113.77 2kr5 h THR 73 Ca 0.09 -2.87 -0.51 0.00 -0.55 0.00 0.00 66.41 62.57 2kr5 h THR 73 Cb 1.04 2.66 -0.03 0.00 -1.73 0.00 0.00 68.15 70.09 2kr5 h THR 73 CO 0.21 0.76 -0.35 0.42 -0.25 0.00 0.00 175.52 176.31 2kr5 s THR 74 N -2.63 2.42 0.02 6.82 -4.23 -1.26 -0.10 115.64 116.68 2kr5 s THR 74 Ca -0.07 -1.36 -0.15 0.00 -1.18 0.00 0.00 61.69 58.93 2kr5 s THR 74 Cb 0.08 -2.78 -0.35 0.00 1.34 0.00 0.00 72.50 70.78 2kr5 s THR 74 CO 0.83 0.00 0.95 0.58 -0.54 0.00 0.00 174.62 176.45 2kr5 h VAL 75 N 0.93 1.24 -0.04 2.29 2.07 -1.73 -3.16 116.25 117.85 2kr5 h VAL 75 Ca -0.40 -2.67 -0.02 0.00 0.82 0.00 0.00 66.70 64.43 2kr5 h VAL 75 Cb 1.27 3.01 -0.00 0.00 -1.52 0.00 0.00 31.29 34.05 2kr5 h VAL 75 CO 0.57 0.82 -0.05 -0.09 0.02 0.00 0.00 177.57 178.83 2kr5 h ARG 76 N 0.14 0.05 -0.46 1.57 2.43 -1.88 -0.71 114.38 115.52 2kr5 h ARG 76 Ca -0.27 -0.01 0.09 0.00 -0.81 0.00 0.00 59.98 58.98 2kr5 h ARG 76 Cb 2.16 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 31.68 2kr5 h ARG 76 CO 0.27 0.11 0.32 0.00 -1.51 0.00 0.00 179.97 179.15 2kr5 h ALA 77 N 1.90 2.10 0.14 2.80 0.00 -1.91 0.16 119.26 124.45 2kr5 h ALA 77 Ca 0.01 -0.01 -0.20 0.00 0.00 0.00 0.00 54.91 54.72 2kr5 h ALA 77 Cb 0.12 -0.05 0.02 0.00 0.00 0.00 0.00 17.79 17.88 2kr5 h ALA 77 CO 0.01 -0.20 -0.88 1.25 0.00 0.00 0.00 179.25 179.43 2kr5 h LEU 78 N 0.26 0.46 0.50 0.00 6.46 -1.23 -3.13 115.31 118.62 2kr5 h LEU 78 Ca 0.21 -0.94 -0.02 0.00 -0.12 0.00 0.00 57.88 57.01 2kr5 h LEU 78 Cb 0.50 -0.15 -0.01 0.00 -0.73 0.00 0.00 40.66 40.27 2kr5 h LEU 78 CO -0.04 1.42 -0.40 0.11 -0.62 0.00 0.00 178.44 178.90 2kr5 h LYS 79 N -0.37 -0.84 0.00 1.25 1.79 -0.64 -1.92 116.57 115.84 2kr5 h LYS 79 Ca -0.16 0.06 -0.02 0.00 -2.18 0.00 0.00 60.65 58.35 2kr5 h LYS 79 Cb 1.66 0.19 -0.00 0.00 -1.58 0.00 0.00 32.23 32.49 2kr5 h LYS 79 CO 0.14 -0.56 -0.10 0.22 -1.08 0.00 0.00 179.45 178.07 2kr5 h ASP 80 N -0.87 0.00 -0.44 0.86 3.58 -0.89 -1.22 116.42 117.44 2kr5 h ASP 80 Ca -0.07 0.00 -0.10 0.00 0.42 0.00 0.00 57.03 57.28 2kr5 h ASP 80 Cb 0.73 0.00 -0.01 0.00 1.72 0.00 0.00 39.33 41.77 2kr5 h ASP 80 CO 0.00 0.10 -0.13 0.15 -2.88 0.00 0.00 179.24 176.48 2kr5 h PHE 81 N 0.00 0.98 0.11 0.28 3.57 -1.43 0.12 116.94 120.57 2kr5 h PHE 81 Ca -0.00 -0.22 -0.22 0.00 3.53 0.00 0.00 57.97 61.06 2kr5 h PHE 81 Cb 0.37 -0.24 0.02 0.00 2.79 0.00 0.00 35.95 38.90 2kr5 h PHE 81 CO 0.00 0.98 -0.91 0.52 -2.23 0.00 0.00 178.31 176.67 2kr5 h MET 82 N 0.70 0.42 -0.03 1.11 2.86 -0.47 -1.20 114.93 118.32 2kr5 h MET 82 Ca 0.11 -0.60 -0.12 0.00 -2.06 0.00 0.00 59.70 57.03 2kr5 h MET 82 Cb 0.68 0.21 0.01 0.00 0.06 0.00 0.00 31.60 32.56 2kr5 h MET 82 CO 0.05 1.26 -0.45 -0.07 1.06 0.00 0.00 176.91 178.76 2kr5 h LEU 83 N -0.12 0.44 0.00 1.22 4.07 -1.34 0.23 115.31 119.82 2kr5 h LEU 83 Ca -0.15 -0.72 0.00 0.00 0.08 0.00 0.00 57.88 57.09 2kr5 h LEU 83 Cb 1.66 -0.13 0.00 0.00 1.08 0.00 0.00 40.66 43.27 2kr5 h LEU 83 CO 0.17 1.10 0.00 0.61 -1.08 0.00 0.00 178.44 179.25 2kr5 n GLY 84 N 0.93 2.48 1.86 0.83 0.00 0.40 -4.21 105.19 107.48 2kr5 n GLY 84 Ca -0.09 -1.43 -0.07 0.00 0.00 0.00 0.00 46.02 44.43 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 4.74 0.06 1.61 7.64 -1.25 -4.37 113.62 122.05 2kr5 n SER 85 Ca 0.00 -2.34 -0.07 0.00 1.01 0.00 0.00 58.87 57.48 2kr5 n SER 85 Cb 0.00 -1.17 -0.11 0.00 -1.01 0.00 0.00 64.21 61.91 2kr5 n SER 85 CO 0.00 0.00 0.00 1.23 -3.01 0.00 0.00 175.04 173.26 2kr5 h GLY 86 N 4.34 0.00 0.00 0.23 0.00 -1.94 -3.47 103.07 102.23 2kr5 h GLY 86 Ca 0.11 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.44 2kr5 h GLY 86 CO 0.16 0.00 0.00 1.22 0.00 0.00 0.00 176.54 177.92 2kr5 n ASP 87 N -3.34 0.00 -2.58 0.19 8.00 -1.26 -4.81 116.55 112.75 2kr5 n ASP 87 Ca -0.00 0.00 -0.01 0.00 0.71 0.00 0.00 54.79 55.49 2kr5 n ASP 87 Cb 0.93 0.00 -0.01 0.00 -0.02 0.00 0.00 41.12 42.02 2kr5 n ASP 87 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2kr5 n ALA 88 N 0.29 -3.50 -0.80 2.24 0.00 -1.26 -5.23 120.51 112.24 2kr5 n ALA 88 Ca 0.00 0.85 0.00 0.00 0.00 0.00 0.00 53.44 54.29 2kr5 n ALA 88 Cb 0.00 -1.69 0.00 0.00 0.00 0.00 0.00 19.45 17.76 2kr5 n ALA 88 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91