#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1spy s ASP 2 N 0.00 6.78 -0.03 7.83 1.01 -1.26 -5.08 116.67 125.93 1spy s ASP 2 Ca 0.00 0.99 0.08 0.00 0.71 0.00 0.00 52.55 54.32 1spy s ASP 2 Cb 0.00 -2.25 -0.02 0.00 1.01 0.00 0.00 42.92 41.66 1spy s ASP 2 CO 0.00 0.17 -0.26 -1.81 0.21 0.00 0.00 175.17 173.48 1spy s ASP 3 N -1.60 3.06 -0.16 0.27 1.11 -1.26 -5.02 116.67 113.07 1spy s ASP 3 Ca 0.34 -0.47 0.08 0.00 0.18 0.00 0.00 52.55 52.68 1spy s ASP 3 Cb -0.15 -0.41 -0.23 0.00 1.07 0.00 0.00 42.92 43.20 1spy s ASP 3 CO 0.18 0.31 0.19 2.30 1.18 0.00 0.00 175.17 179.33 1spy n ILE 4 N 2.50 1.54 0.33 0.77 -5.35 -1.26 -4.07 119.36 113.82 1spy n ILE 4 Ca -0.16 -0.74 0.06 0.00 -0.27 0.00 0.00 62.75 61.65 1spy n ILE 4 Cb 0.51 -1.07 0.29 0.00 -1.74 0.00 0.00 39.64 37.63 1spy n ILE 4 CO 0.00 0.00 0.00 -1.22 -1.76 0.00 0.00 176.55 173.57 1spy n TYR 5 N -3.08 0.20 0.04 4.28 4.01 -1.26 -2.31 117.16 119.04 1spy n TYR 5 Ca -0.32 0.08 -0.04 0.00 -0.16 0.00 0.00 57.90 57.46 1spy n TYR 5 Cb 1.07 -0.64 0.17 0.00 -0.31 0.00 0.00 39.34 39.64 1spy n TYR 5 CO 0.00 0.00 0.00 -0.22 -0.46 0.00 0.00 176.86 176.18 1spy h LYS 6 N 0.00 0.42 0.00 -0.72 3.64 -2.00 -2.82 116.57 115.09 1spy h LYS 6 Ca 0.00 -0.20 -0.07 0.00 -1.27 0.00 0.00 60.65 59.11 1spy h LYS 6 Cb 0.19 -0.01 -0.01 0.00 -0.41 0.00 0.00 32.23 31.99 1spy h LYS 6 CO 0.00 0.73 -0.35 0.00 -2.27 0.00 0.00 179.45 177.57 1spy h ALA 7 N 1.25 0.80 -0.61 5.00 0.00 -1.71 -3.26 119.26 120.72 1spy h ALA 7 Ca 0.04 -0.31 0.13 0.00 0.00 0.00 0.00 54.91 54.76 1spy h ALA 7 Cb 0.82 -0.06 -0.10 0.00 0.00 0.00 0.00 17.79 18.45 1spy h ALA 7 CO 0.07 0.43 0.01 0.00 0.00 0.00 0.00 179.25 179.75 1spy h ALA 8 N 1.65 0.60 0.00 0.00 0.00 -1.57 -0.01 119.26 119.94 1spy h ALA 8 Ca -0.00 0.19 -0.00 0.00 0.00 0.00 0.00 54.91 55.09 1spy h ALA 8 Cb 1.21 0.32 0.00 0.00 0.00 0.00 0.00 17.79 19.32 1spy h ALA 8 CO 0.04 -0.39 -0.00 0.28 0.00 0.00 0.00 179.25 179.18 1spy h VAL 9 N 0.12 1.57 -0.63 0.00 2.07 -1.69 -3.13 116.25 114.56 1spy h VAL 9 Ca 0.32 -1.68 0.18 0.00 0.82 0.00 0.00 66.70 66.34 1spy h VAL 9 Cb 0.51 2.71 -0.03 0.00 -1.52 0.00 0.00 31.29 32.97 1spy h VAL 9 CO -0.52 0.44 0.66 -0.33 0.02 0.00 0.00 177.57 177.84 1spy h GLU 10 N -0.72 0.00 -0.24 1.57 4.39 -1.49 0.48 114.58 118.58 1spy h GLU 10 Ca -0.00 0.00 -0.09 0.00 0.34 0.00 0.00 59.36 59.61 1spy h GLU 10 Cb 0.72 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.35 1spy h GLU 10 CO 0.00 0.00 -0.24 1.96 -1.16 0.00 0.00 179.01 179.57 1spy h GLN 11 N 0.00 0.45 -7.37 2.33 4.20 -0.95 -3.43 115.11 110.34 1spy h GLN 11 Ca 0.30 -0.16 -0.50 0.00 0.06 0.00 0.00 58.65 58.35 1spy h GLN 11 Cb 1.62 -0.03 0.11 0.00 0.30 0.00 0.00 27.48 29.48 1spy h GLN 11 CO -0.00 0.67 0.35 -0.51 -0.67 0.00 0.00 178.83 178.66 1spy s LEU 12 N -8.67 2.84 0.34 1.46 1.43 0.17 -5.07 118.68 111.19 1spy s LEU 12 Ca -0.07 1.47 0.08 0.00 -1.03 0.00 0.00 54.13 54.59 1spy s LEU 12 Cb 0.14 -4.20 -0.04 0.00 0.03 0.00 0.00 46.19 42.12 1spy s LEU 12 CO 0.78 -1.78 0.17 0.42 0.23 0.00 0.00 176.35 176.18 1spy s THR 13 N -3.09 3.06 0.20 5.49 -4.23 -1.26 -4.96 115.64 110.85 1spy s THR 13 Ca 0.60 -1.64 -0.11 0.00 -1.18 0.00 0.00 61.69 59.35 1spy s THR 13 Cb -0.15 -3.01 0.14 0.00 1.34 0.00 0.00 72.50 70.83 1spy s THR 13 CO 0.55 -0.17 1.71 -0.08 -0.54 0.00 0.00 174.62 176.08 1spy h GLU 14 N 1.49 0.23 -0.56 3.99 4.57 -1.97 0.68 114.58 123.01 1spy h GLU 14 Ca -0.44 -0.01 0.11 0.00 -1.18 0.00 0.00 59.36 57.84 1spy h GLU 14 Cb 1.25 -0.05 -0.10 0.00 -0.16 0.00 0.00 28.75 29.69 1spy h GLU 14 CO 0.63 0.15 -0.11 0.93 -1.18 0.00 0.00 179.01 179.43 1spy h GLU 15 N 0.24 0.02 -0.22 1.92 5.08 -2.01 0.16 114.58 119.77 1spy h GLU 15 Ca 0.29 -0.00 -0.14 0.00 -1.00 0.00 0.00 59.36 58.51 1spy h GLU 15 Cb 0.41 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.65 1spy h GLU 15 CO -0.38 0.01 -0.44 1.96 -1.00 0.00 0.00 179.01 179.16 1spy h GLN 16 N 0.02 0.54 0.00 2.33 1.08 -1.66 -2.62 115.11 114.80 1spy h GLN 16 Ca 0.27 -0.29 0.00 0.00 -1.45 0.00 0.00 58.65 57.18 1spy h GLN 16 Cb 0.42 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 27.86 1spy h GLN 16 CO -0.56 0.88 0.00 0.87 -0.95 0.00 0.00 178.83 179.07 1spy h LYS 17 N 0.44 0.00 0.00 1.46 1.57 0.11 -1.33 116.57 118.82 1spy h LYS 17 Ca 0.03 0.00 -0.16 0.00 -1.87 0.00 0.00 60.65 58.65 1spy h LYS 17 Cb 0.95 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.23 1spy h LYS 17 CO 0.08 0.00 -0.77 -0.91 -0.57 0.00 0.00 179.45 177.28 1spy h ASN 18 N 0.00 0.00 0.60 0.86 2.35 -0.93 -2.79 115.58 115.67 1spy h ASN 18 Ca 0.00 0.00 -0.03 0.00 -0.55 0.00 0.00 56.30 55.72 1spy h ASN 18 Cb 0.07 0.00 0.01 0.00 0.05 0.00 0.00 38.32 38.45 1spy h ASN 18 CO 0.00 0.77 -0.29 -0.33 -1.65 0.00 0.00 177.43 175.93 1spy h GLU 19 N 0.00 -0.78 0.00 0.81 5.08 -1.36 -1.71 114.58 116.62 1spy h GLU 19 Ca -0.01 0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.41 1spy h GLU 19 Cb 1.42 0.18 0.00 0.00 0.50 0.00 0.00 28.75 30.85 1spy h GLU 19 CO 0.10 -0.52 0.00 0.74 -1.00 0.00 0.00 179.01 178.33 1spy h PHE 20 N -1.08 0.00 0.00 4.33 0.04 -1.68 -2.47 116.94 116.08 1spy h PHE 20 Ca -0.08 0.00 -0.00 0.00 2.80 0.00 0.00 57.97 60.69 1spy h PHE 20 Cb 0.62 0.00 0.00 0.00 2.20 0.00 0.00 35.95 38.77 1spy h PHE 20 CO 0.02 0.00 -0.00 -0.22 -0.60 0.00 0.00 178.31 177.51 1spy h LYS 21 N 0.00 -0.00 0.00 1.51 3.64 -1.29 0.63 116.57 121.05 1spy h LYS 21 Ca 0.00 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1spy h LYS 21 Cb 0.06 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 31.89 1spy h LYS 21 CO 0.00 0.74 0.00 0.00 -2.27 0.00 0.00 179.45 177.92 1spy n ALA 22 N -2.48 2.24 0.13 5.00 0.00 -0.66 -2.54 120.51 122.20 1spy n ALA 22 Ca -0.09 -0.12 0.02 0.00 0.00 0.00 0.00 53.44 53.24 1spy n ALA 22 Cb 0.36 -1.35 -0.02 0.00 0.00 0.00 0.00 19.45 18.44 1spy n ALA 22 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1spy n ALA 23 N -1.09 2.38 -0.10 0.00 0.00 -0.97 -4.58 120.51 116.15 1spy n ALA 23 Ca 0.14 -0.09 -0.14 0.00 0.00 0.00 0.00 53.44 53.35 1spy n ALA 23 Cb 0.11 -0.12 -0.05 0.00 0.00 0.00 0.00 19.45 19.39 1spy n ALA 23 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1spy n PHE 24 N -1.15 0.00 0.28 0.00 -0.00 0.21 -4.36 117.46 112.44 1spy n PHE 24 Ca 0.00 0.00 0.16 0.00 -0.00 0.00 0.00 57.45 57.62 1spy n PHE 24 Cb 0.06 -0.62 0.80 0.00 -0.00 0.00 0.00 39.48 39.72 1spy n PHE 24 CO 0.00 0.00 0.00 -0.44 -0.00 0.00 0.00 176.76 176.32 1spy h ASP 25 N -0.98 0.00 0.00 -2.13 3.32 -1.70 0.63 116.42 115.56 1spy h ASP 25 Ca -0.19 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.86 1spy h ASP 25 Cb 1.15 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.70 1spy h ASP 25 CO -0.11 0.00 0.00 -0.38 -1.72 0.00 0.00 179.24 177.03 1spy n ILE 26 N -3.09 0.00 -2.36 0.35 5.41 -1.26 -3.46 119.36 114.94 1spy n ILE 26 Ca 0.00 0.00 0.02 0.00 1.00 0.00 0.00 62.75 63.77 1spy n ILE 26 Cb 0.43 -0.44 0.06 0.00 -0.71 0.00 0.00 39.64 38.98 1spy n ILE 26 CO 0.00 0.00 0.00 0.49 0.00 0.00 0.00 176.55 177.04 1spy n PHE 27 N -0.93 0.40 -0.12 1.39 3.01 0.22 -5.06 117.46 116.37 1spy n PHE 27 Ca 0.20 -1.10 0.00 0.00 1.01 0.00 0.00 57.45 57.57 1spy n PHE 27 Cb 0.09 -0.20 0.00 0.00 -0.01 0.00 0.00 39.48 39.37 1spy n PHE 27 CO 0.00 0.00 0.00 0.28 1.01 0.00 0.00 176.76 178.05 1spy n VAL 28 N -0.08 0.00 0.00 -4.37 0.31 -1.22 -4.42 118.33 108.54 1spy n VAL 28 Ca 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.44 1spy n VAL 28 Cb 0.99 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.92 1spy n VAL 28 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1spy n LEU 29 N 0.00 0.00 -2.04 7.52 -0.00 -1.26 -4.96 117.00 116.26 1spy n LEU 29 Ca 0.00 0.00 -0.26 0.00 -0.00 0.00 0.00 56.01 55.75 1spy n LEU 29 Cb 0.00 0.00 0.08 0.00 -0.00 0.00 0.00 43.42 43.50 1spy n LEU 29 CO 0.00 0.00 0.83 0.61 -0.00 0.00 0.00 177.39 178.83 1spy n GLY 30 N 0.00 5.90 0.00 1.47 0.00 -1.26 -4.85 105.19 106.45 1spy n GLY 30 Ca 0.00 -2.26 0.00 0.00 0.00 0.00 0.00 46.02 43.76 1spy n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1spy n ALA 31 N -0.87 0.00 -0.03 4.61 0.00 -1.26 -4.89 120.51 118.06 1spy n ALA 31 Ca 0.51 0.00 -0.13 0.00 0.00 0.00 0.00 53.44 53.82 1spy n ALA 31 Cb 0.88 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 20.24 1spy n ALA 31 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1spy h GLU 32 N 0.00 0.16 -0.32 0.00 4.81 -1.94 -3.45 114.58 113.83 1spy h GLU 32 Ca 0.00 -0.10 0.01 0.00 -0.13 0.00 0.00 59.36 59.14 1spy h GLU 32 Cb 0.00 0.01 -0.16 0.00 0.63 0.00 0.00 28.75 29.23 1spy h GLU 32 CO 0.00 0.66 -0.18 0.34 -0.73 0.00 0.00 179.01 179.10 1spy s ASP 33 N -5.96 -0.48 -0.51 1.04 2.15 -1.26 -4.98 116.67 106.67 1spy s ASP 33 Ca -0.15 -0.50 -0.00 0.00 0.43 0.00 0.00 52.55 52.33 1spy s ASP 33 Cb 0.03 0.62 -0.01 0.00 -0.30 0.00 0.00 42.92 43.26 1spy s ASP 33 CO 0.71 -0.02 0.43 0.61 -0.17 0.00 0.00 175.17 176.73 1spy n GLY 34 N 2.90 0.07 3.20 2.66 0.00 -1.26 -4.84 105.19 107.92 1spy n GLY 34 Ca 0.11 -0.17 -0.28 0.00 0.00 0.00 0.00 46.02 45.68 1spy n GLY 34 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1spy s ILE 36 N -0.20 2.62 -0.11 0.00 -4.36 0.24 -4.27 121.20 115.12 1spy s ILE 36 Ca 0.00 -1.28 -0.22 0.00 -0.26 0.00 0.00 60.65 58.89 1spy s ILE 36 Cb -0.11 -2.90 -0.03 0.00 1.25 0.00 0.00 42.46 40.67 1spy s ILE 36 CO 0.02 0.00 0.66 -0.55 0.24 0.00 0.00 174.94 175.31 1spy s SER 37 N -4.21 6.87 0.54 4.36 0.15 -1.26 -2.15 113.70 118.01 1spy s SER 37 Ca 0.49 1.05 0.45 0.00 0.70 0.00 0.00 55.95 58.64 1spy s SER 37 Cb -0.04 -2.38 1.66 0.00 -1.71 0.00 0.00 66.02 63.54 1spy s SER 37 CO 0.29 -0.16 1.63 0.71 1.20 0.00 0.00 173.24 176.91 1spy h THR 38 N 4.89 0.12 -0.36 6.45 1.35 -1.87 1.24 112.91 124.73 1spy h THR 38 Ca -0.38 -0.00 -0.00 0.00 -0.55 0.00 0.00 66.41 65.48 1spy h THR 38 Cb 1.18 0.10 -0.02 0.00 -1.73 0.00 0.00 68.15 67.68 1spy h THR 38 CO 0.77 0.00 0.22 0.11 -0.25 0.00 0.00 175.52 176.37 1spy h LYS 39 N 0.01 0.48 0.05 4.72 1.57 -1.91 -2.29 116.57 119.21 1spy h LYS 39 Ca 0.84 -0.03 -0.26 0.00 -1.87 0.00 0.00 60.65 59.33 1spy h LYS 39 Cb 3.28 -0.11 -0.02 0.00 0.08 0.00 0.00 32.23 35.46 1spy h LYS 39 CO -0.06 0.33 -1.29 0.93 -0.57 0.00 0.00 179.45 178.79 1spy h GLU 40 N 0.49 0.11 -1.61 3.15 4.39 0.12 -3.30 114.58 117.92 1spy h GLU 40 Ca 0.13 -0.19 0.48 0.00 0.34 0.00 0.00 59.36 60.13 1spy h GLU 40 Cb -0.02 0.07 -0.08 0.00 -0.10 0.00 0.00 28.75 28.61 1spy h GLU 40 CO -0.03 0.98 1.14 1.25 -1.16 0.00 0.00 179.01 181.19 1spy h LEU 41 N 0.03 0.07 0.78 1.33 5.85 -1.13 0.11 115.31 122.35 1spy h LEU 41 Ca -0.14 0.04 -0.04 0.00 0.84 0.00 0.00 57.88 58.58 1spy h LEU 41 Cb 1.91 0.03 0.01 0.00 0.37 0.00 0.00 40.66 42.98 1spy h LEU 41 CO 0.14 -0.04 -0.38 1.23 -0.34 0.00 0.00 178.44 179.05 1spy h GLY 42 N 0.03 -1.10 1.34 3.75 0.00 -1.65 0.10 103.07 105.54 1spy h GLY 42 Ca 0.82 0.41 0.09 0.00 0.00 0.00 0.00 47.33 48.64 1spy h GLY 42 CO -0.12 -0.40 0.25 0.50 0.00 0.00 0.00 176.54 176.78 1spy h LYS 43 N -1.16 0.08 0.00 4.80 1.57 -1.06 0.14 116.57 120.94 1spy h LYS 43 Ca -0.11 -0.00 -0.09 0.00 -1.87 0.00 0.00 60.65 58.58 1spy h LYS 43 Cb 0.81 -0.02 -0.01 0.00 0.08 0.00 0.00 32.23 33.09 1spy h LYS 43 CO 0.18 0.05 -0.41 0.28 -0.57 0.00 0.00 179.45 178.98 1spy h VAL 44 N 0.08 0.88 0.00 0.50 2.07 -0.91 -2.02 116.25 116.86 1spy h VAL 44 Ca 0.17 -1.71 -0.01 0.00 0.82 0.00 0.00 66.70 65.97 1spy h VAL 44 Cb 0.56 2.06 -0.00 0.00 -1.52 0.00 0.00 31.29 32.38 1spy h VAL 44 CO -0.01 0.40 -0.05 0.24 0.02 0.00 0.00 177.57 178.17 1spy h MET 45 N 0.00 0.00 0.00 1.57 2.86 0.19 -3.27 114.93 116.28 1spy h MET 45 Ca -0.00 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1spy h MET 45 Cb 1.02 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.69 1spy h MET 45 CO 0.05 1.00 0.00 2.89 1.06 0.00 0.00 176.91 181.92 1spy n ARG 46 N -4.60 0.31 -0.04 1.72 1.85 0.26 -2.79 116.66 113.38 1spy n ARG 46 Ca -0.11 0.08 -0.15 0.00 -1.00 0.00 0.00 57.85 56.67 1spy n ARG 46 Cb 0.49 -1.50 -0.04 0.00 -1.05 0.00 0.00 32.46 30.36 1spy n ARG 46 CO 0.00 0.00 0.00 0.52 -0.01 0.00 0.00 177.63 178.14 1spy h MET 47 N 0.00 0.79 0.00 2.89 2.86 -1.41 -3.20 114.93 116.85 1spy h MET 47 Ca 0.00 -0.57 0.00 0.00 -2.06 0.00 0.00 59.70 57.07 1spy h MET 47 Cb 0.20 0.10 0.00 0.00 0.06 0.00 0.00 31.60 31.96 1spy h MET 47 CO 0.00 1.19 -0.79 1.28 1.06 0.00 0.00 176.91 179.66 1spy n LEU 48 N -3.96 0.69 0.00 1.22 4.77 -1.18 -4.99 117.00 113.55 1spy n LEU 48 Ca -0.06 -0.18 0.00 0.00 -0.03 0.00 0.00 56.01 55.75 1spy n LEU 48 Cb 0.69 -0.13 0.00 0.00 -2.33 0.00 0.00 43.42 41.65 1spy n LEU 48 CO 0.51 0.15 0.00 0.61 -1.33 0.00 0.00 177.39 177.33 1spy n GLY 49 N 1.47 2.75 3.52 -0.72 0.00 -1.17 -5.10 105.19 105.94 1spy n GLY 49 Ca 0.04 -0.48 -0.53 0.00 0.00 0.00 0.00 46.02 45.05 1spy n GLY 49 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1spy n GLN 50 N 0.00 0.49 -3.27 1.61 3.00 -1.12 -4.59 117.38 113.50 1spy n GLN 50 Ca 0.00 0.18 -0.17 0.00 -0.01 0.00 0.00 57.00 56.99 1spy n GLN 50 Cb 0.00 -1.61 -0.07 0.00 0.00 0.00 0.00 30.24 28.56 1spy n GLN 50 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.06 177.60 1spy s ASN 51 N -0.11 0.81 0.70 1.08 4.22 -1.26 -0.57 114.94 119.81 1spy s ASN 51 Ca 0.80 -1.98 0.00 0.00 -2.14 0.00 0.00 52.86 49.55 1spy s ASN 51 Cb -1.05 0.53 0.00 0.00 1.28 0.00 0.00 41.25 42.01 1spy s ASN 51 CO 0.54 -0.20 0.00 -0.81 -2.04 0.00 0.00 177.10 174.59 1spy n PRO 52 N 3.69 -0.18 -3.85 3.55 -0.04 -1.26 -5.03 135.00 131.88 1spy n PRO 52 Ca 0.17 0.00 -0.21 0.00 -0.04 0.00 0.00 63.50 63.42 1spy n PRO 52 Cb 0.47 0.00 -0.02 0.00 -0.04 0.00 0.00 33.50 33.91 1spy n PRO 52 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1spy s THR 53 N -0.70 4.62 0.15 0.52 -4.23 -1.26 -5.02 115.64 109.71 1spy s THR 53 Ca 0.00 -1.11 -0.06 0.00 -1.18 0.00 0.00 61.69 59.33 1spy s THR 53 Cb 0.00 -3.59 -0.12 0.00 1.34 0.00 0.00 72.50 70.14 1spy s THR 53 CO 0.00 -0.27 1.39 1.55 -0.54 0.00 0.00 174.62 176.75 1spy h PRO 54 N 1.17 0.60 -0.39 3.99 0.13 -2.00 -2.37 132.00 133.12 1spy h PRO 54 Ca -0.49 -0.47 -0.10 0.00 -0.87 0.00 0.00 66.00 64.07 1spy h PRO 54 Cb 1.24 0.09 -0.02 0.00 0.13 0.00 0.00 31.00 32.45 1spy h PRO 54 CO 0.59 1.09 -0.18 1.49 -0.23 0.00 0.00 178.00 180.76 1spy h GLU 55 N 0.42 0.75 0.00 0.86 4.81 -2.03 -2.67 114.58 116.72 1spy h GLU 55 Ca -0.03 -0.28 -0.01 0.00 -0.13 0.00 0.00 59.36 58.91 1spy h GLU 55 Cb 1.31 -0.05 -0.00 0.00 0.63 0.00 0.00 28.75 30.64 1spy h GLU 55 CO 0.14 0.88 -0.06 0.93 -0.73 0.00 0.00 179.01 180.16 1spy h GLU 56 N 0.66 0.00 0.01 1.92 5.08 -1.97 -3.30 114.58 116.98 1spy h GLU 56 Ca 0.10 0.00 0.03 0.00 -1.00 0.00 0.00 59.36 58.49 1spy h GLU 56 Cb 0.67 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.88 1spy h GLU 56 CO 0.05 0.06 -0.24 1.25 -1.00 0.00 0.00 179.01 179.14 1spy h LEU 57 N 0.00 -0.69 -1.59 1.33 7.12 -1.05 -1.08 115.31 119.35 1spy h LEU 57 Ca -0.00 0.09 -0.04 0.00 0.13 0.00 0.00 57.88 58.06 1spy h LEU 57 Cb 0.94 0.28 -0.01 0.00 -0.53 0.00 0.00 40.66 41.35 1spy h LEU 57 CO 0.01 -0.31 -0.21 1.56 -0.13 0.00 0.00 178.44 179.36 1spy h GLN 58 N -0.38 0.00 -0.13 1.25 1.08 -1.66 -2.58 115.11 112.70 1spy h GLN 58 Ca 0.06 0.00 0.01 0.00 -1.45 0.00 0.00 58.65 57.27 1spy h GLN 58 Cb 0.45 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 27.87 1spy h GLN 58 CO -0.21 0.21 0.06 1.49 -0.95 0.00 0.00 178.83 179.44 1spy h GLU 59 N 0.00 0.13 -0.02 1.46 4.81 -1.29 -0.74 114.58 118.93 1spy h GLU 59 Ca -0.00 -0.01 -0.02 0.00 -0.13 0.00 0.00 59.36 59.20 1spy h GLU 59 Cb 0.48 -0.03 0.00 0.00 0.63 0.00 0.00 28.75 29.83 1spy h GLU 59 CO 0.03 0.08 -0.05 0.52 -0.73 0.00 0.00 179.01 178.86 1spy h MET 60 N 0.13 0.07 -0.78 1.92 2.86 -1.31 -3.10 114.93 114.72 1spy h MET 60 Ca 0.05 -0.05 0.21 0.00 -2.06 0.00 0.00 59.70 57.86 1spy h MET 60 Cb 0.02 0.01 -0.04 0.00 0.06 0.00 0.00 31.60 31.65 1spy h MET 60 CO -0.04 0.66 0.55 0.82 1.06 0.00 0.00 176.91 179.95 1spy h ILE 61 N -0.51 0.64 0.72 -1.22 2.04 -1.41 0.86 117.51 118.63 1spy h ILE 61 Ca -0.00 -0.03 -0.03 0.00 1.00 0.00 0.00 64.86 65.79 1spy h ILE 61 Cb 0.66 0.54 0.00 0.00 -0.74 0.00 0.00 36.82 37.28 1spy h ILE 61 CO 0.01 0.02 -0.37 0.44 0.00 0.00 0.00 178.15 178.25 1spy h ASP 62 N 0.09 -0.90 0.73 1.72 3.32 -1.05 1.97 116.42 122.30 1spy h ASP 62 Ca 0.38 0.04 -0.02 0.00 0.02 0.00 0.00 57.03 57.45 1spy h ASP 62 Cb 1.36 0.24 -0.00 0.00 0.22 0.00 0.00 39.33 41.15 1spy h ASP 62 CO -0.04 -0.61 -0.08 1.05 -1.72 0.00 0.00 179.24 177.85 1spy h GLU 63 N -1.00 0.00 0.12 3.56 4.11 -1.48 0.68 114.58 120.58 1spy h GLU 63 Ca -0.10 0.00 -0.23 0.00 0.07 0.00 0.00 59.36 59.10 1spy h GLU 63 Cb 0.77 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.03 1spy h GLU 63 CO 0.14 0.08 -1.15 0.28 0.07 0.00 0.00 179.01 178.43 1spy h VAL 64 N 0.00 1.22 -0.81 -1.06 2.07 -0.49 -3.36 116.25 113.82 1spy h VAL 64 Ca -0.00 -2.44 -0.54 0.00 0.82 0.00 0.00 66.70 64.54 1spy h VAL 64 Cb 0.46 2.89 -0.31 0.00 -1.52 0.00 0.00 31.29 32.81 1spy h VAL 64 CO 0.01 0.69 0.16 0.47 0.02 0.00 0.00 177.57 178.91 1spy n ASP 65 N -4.04 5.63 -0.53 0.57 9.92 0.66 -4.75 116.55 124.02 1spy n ASP 65 Ca -0.21 -3.76 0.43 0.00 -0.53 0.00 0.00 54.79 50.72 1spy n ASP 65 Cb 0.85 -0.71 0.74 0.00 -0.64 0.00 0.00 41.12 41.36 1spy n ASP 65 CO 0.00 0.00 0.00 1.05 0.13 0.00 0.00 177.20 178.38 1spy h GLU 66 N 1.81 0.04 0.00 -1.24 4.11 -0.98 1.43 114.58 119.75 1spy h GLU 66 Ca 0.47 -0.00 -0.01 0.00 0.07 0.00 0.00 59.36 59.89 1spy h GLU 66 Cb 1.36 -0.01 -0.00 0.00 0.50 0.00 0.00 28.75 30.59 1spy h GLU 66 CO 1.09 0.03 -0.05 -0.44 0.07 0.00 0.00 179.01 179.71 1spy h ASP 67 N 0.04 0.00 0.00 3.06 5.19 -1.85 -3.46 116.42 119.40 1spy h ASP 67 Ca 0.82 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 57.23 1spy h ASP 67 Cb 2.99 0.00 0.00 0.00 0.18 0.00 0.00 39.33 42.50 1spy h ASP 67 CO -0.18 0.05 0.00 0.61 -3.12 0.00 0.00 179.24 176.60 1spy n GLY 68 N -1.39 1.63 0.10 2.75 0.00 0.49 -5.01 105.19 103.76 1spy n GLY 68 Ca -0.03 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.86 1spy n GLY 68 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1spy h SER 69 N 0.00 0.19 -4.86 1.61 0.02 -1.89 -3.48 113.55 105.14 1spy h SER 69 Ca 0.00 -0.35 -0.41 0.00 -0.84 0.00 0.00 61.79 60.19 1spy h SER 69 Cb 0.00 -0.06 0.07 0.00 0.14 0.00 0.00 62.40 62.54 1spy h SER 69 CO 0.00 1.31 -0.63 0.61 -1.14 0.00 0.00 176.83 176.98 1spy n GLY 70 N 1.67 -0.53 3.30 -3.77 0.00 -1.26 -4.97 105.19 99.62 1spy n GLY 70 Ca -0.19 0.16 -0.10 0.00 0.00 0.00 0.00 46.02 45.89 1spy n GLY 70 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1spy s THR 71 N -3.20 -0.02 0.04 2.61 -4.23 -1.26 -2.54 115.64 107.04 1spy s THR 71 Ca 0.38 0.08 0.06 0.00 -1.18 0.00 0.00 61.69 61.03 1spy s THR 71 Cb -0.17 -0.63 -0.03 0.00 1.34 0.00 0.00 72.50 73.00 1spy s THR 71 CO 0.47 0.03 -0.11 0.68 -0.54 0.00 0.00 174.62 175.15 1spy s VAL 72 N 1.38 3.29 0.30 2.29 -7.23 -0.91 -4.82 120.40 114.70 1spy s VAL 72 Ca -0.09 -1.05 0.03 0.00 -1.81 0.00 0.00 61.98 59.06 1spy s VAL 72 Cb -0.08 -2.45 0.03 0.00 0.56 0.00 0.00 36.38 34.43 1spy s VAL 72 CO -0.13 0.29 0.22 -0.90 -0.31 0.00 0.00 175.10 174.28 1spy n ASP 73 N 1.30 1.96 0.19 4.85 5.68 -1.26 -0.59 116.55 128.69 1spy n ASP 73 Ca -0.15 -2.03 0.14 0.00 -0.50 0.00 0.00 54.79 52.24 1spy n ASP 73 Cb 0.52 -0.02 0.69 0.00 -1.14 0.00 0.00 41.12 41.17 1spy n ASP 73 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 1spy h PHE 74 N 0.59 0.00 0.09 2.11 3.04 -1.89 0.32 116.94 121.21 1spy h PHE 74 Ca -0.19 0.00 -0.28 0.00 3.98 0.00 0.00 57.97 61.48 1spy h PHE 74 Cb 0.69 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 39.19 1spy h PHE 74 CO 0.00 0.00 -1.46 0.22 -2.02 0.00 0.00 178.31 175.05 1spy h ASP 75 N 0.00 0.31 0.04 0.41 1.82 -1.93 -3.17 116.42 113.90 1spy h ASP 75 Ca 0.00 -0.81 -0.05 0.00 -0.39 0.00 0.00 57.03 55.77 1spy h ASP 75 Cb 0.07 -0.10 0.01 0.00 0.68 0.00 0.00 39.33 39.99 1spy h ASP 75 CO 0.00 1.63 -0.23 -0.33 -1.61 0.00 0.00 179.24 178.69 1spy h GLU 76 N -0.37 0.09 -0.79 0.28 4.39 -1.78 -3.20 114.58 113.20 1spy h GLU 76 Ca -0.33 -0.15 0.10 0.00 0.34 0.00 0.00 59.36 59.33 1spy h GLU 76 Cb 1.71 0.05 -0.08 0.00 -0.10 0.00 0.00 28.75 30.34 1spy h GLU 76 CO 0.02 1.05 0.43 0.35 -1.16 0.00 0.00 179.01 179.69 1spy h PHE 77 N -0.79 0.77 -0.18 4.33 3.57 -0.59 -1.80 116.94 122.25 1spy h PHE 77 Ca -0.04 0.03 0.04 0.00 3.53 0.00 0.00 57.97 61.53 1spy h PHE 77 Cb 1.16 -0.23 -0.04 0.00 2.79 0.00 0.00 35.95 39.64 1spy h PHE 77 CO 0.25 0.28 -0.08 -0.07 -2.23 0.00 0.00 178.31 176.46 1spy h LEU 78 N 0.70 -0.28 0.37 0.59 -0.00 -1.64 -0.12 115.31 114.93 1spy h LEU 78 Ca 0.39 0.07 -0.01 0.00 -0.00 0.00 0.00 57.88 58.33 1spy h LEU 78 Cb 0.41 0.16 -0.01 0.00 -0.00 0.00 0.00 40.66 41.21 1spy h LEU 78 CO -0.27 -0.11 -0.35 0.58 -0.00 0.00 0.00 178.44 178.29 1spy h VAL 79 N -0.06 0.00 -0.86 1.22 2.07 -1.34 0.53 116.25 117.81 1spy h VAL 79 Ca 0.10 0.00 0.25 0.00 0.82 0.00 0.00 66.70 67.87 1spy h VAL 79 Cb 0.21 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 29.94 1spy h VAL 79 CO -0.22 0.00 0.69 0.24 0.02 0.00 0.00 177.57 178.30 1spy h MET 80 N -0.71 0.00 0.05 1.57 2.86 -1.30 -0.26 114.93 117.14 1spy h MET 80 Ca -0.05 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.52 1spy h MET 80 Cb 0.61 0.00 0.01 0.00 0.06 0.00 0.00 31.60 32.28 1spy h MET 80 CO -0.03 0.00 -0.33 0.52 1.06 0.00 0.00 176.91 178.13 1spy h MET 81 N 0.00 0.14 0.00 1.72 2.07 0.43 -3.12 114.93 116.17 1spy h MET 81 Ca 0.41 -0.21 0.00 0.00 -2.07 0.00 0.00 59.70 57.83 1spy h MET 81 Cb 1.79 0.08 0.00 0.00 -1.87 0.00 0.00 31.60 31.59 1spy h MET 81 CO -0.00 1.07 0.00 1.55 1.07 0.00 0.00 176.91 180.60 1spy n VAL 82 N -4.42 1.34 0.04 -2.22 3.14 0.17 -1.74 118.33 114.64 1spy n VAL 82 Ca -0.11 0.36 0.05 0.00 -2.96 0.00 0.00 64.34 61.67 1spy n VAL 82 Cb 0.60 -1.21 -0.07 0.00 -1.06 0.00 0.00 33.84 32.10 1spy n VAL 82 CO 0.00 0.00 0.00 -1.14 -6.46 0.00 0.00 176.83 169.23 1spy n ARG 83 N -1.58 0.62 0.00 1.45 0.63 -0.47 -3.85 116.66 113.47 1spy n ARG 83 Ca 0.02 0.12 0.15 0.00 -0.92 0.00 0.00 57.85 57.22 1spy n ARG 83 Cb 0.11 -1.76 0.85 0.00 0.45 0.00 0.00 32.46 32.11 1spy n ARG 83 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1spy n MET 85 N -1.07 1.79 -2.69 0.00 2.81 -1.24 -4.87 117.12 111.85 1spy n MET 85 Ca 0.20 0.65 -0.07 0.00 -1.81 0.00 0.00 57.70 56.66 1spy n MET 85 Cb 0.17 -2.39 0.10 0.00 -0.71 0.00 0.00 33.22 30.40 1spy n MET 85 CO 0.00 0.00 0.00 0.36 1.51 0.00 0.00 175.97 177.84 1spy n LYS 86 N 3.83 1.20 -1.86 0.03 -0.00 -1.26 -5.14 118.16 114.96 1spy n LYS 86 Ca 0.19 -2.09 -0.30 0.00 -0.00 0.00 0.00 58.31 56.11 1spy n LYS 86 Cb 0.25 -0.27 0.17 0.00 -0.00 0.00 0.00 35.03 35.17 1spy n LYS 86 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 1spy s ASP 87 N -1.61 3.26 0.00 -5.58 1.11 -1.26 -4.25 116.67 108.34 1spy s ASP 87 Ca 0.22 0.42 0.00 0.00 0.18 0.00 0.00 52.55 53.37 1spy s ASP 87 Cb 0.41 -0.58 0.00 0.00 1.07 0.00 0.00 42.92 43.83 1spy s ASP 87 CO -0.07 -2.66 0.00 -0.67 1.18 0.00 0.00 175.17 172.96 1spy n ASP 88 N -3.75 0.00 -0.64 0.27 -0.08 -1.26 -5.32 116.55 105.78 1spy n ASP 88 Ca 0.13 0.00 0.08 0.00 -1.51 0.00 0.00 54.79 53.49 1spy n ASP 88 Cb 0.60 0.00 0.07 0.00 2.34 0.00 0.00 41.12 44.12 1spy n ASP 88 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08