#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 1.10 0.10 7.83 -4.77 -1.26 -5.14 116.67 114.53 1spy s ASP 2 Ca 0.00 -0.17 0.02 0.00 -3.30 0.00 0.00 52.55 49.10 1spy s ASP 2 Cb 0.00 -0.27 -0.01 0.00 -1.09 0.00 0.00 42.92 41.56 1spy s ASP 2 CO 0.00 0.06 0.09 -0.67 0.70 0.00 0.00 175.17 175.36 1spy n ASP 3 N 3.23 -0.24 0.13 2.11 -0.08 -1.26 -5.04 116.55 115.40 1spy n ASP 3 Ca -0.17 -1.61 0.03 0.00 -1.51 0.00 0.00 54.79 51.53 1spy n ASP 3 Cb 0.55 0.52 0.02 0.00 2.34 0.00 0.00 41.12 44.55 1spy n ASP 3 CO 0.00 0.00 0.00 0.16 0.12 0.00 0.00 177.20 177.48 1spy h ILE 4 N 1.30 0.78 -0.10 5.18 -0.00 -2.04 -3.25 117.51 119.39 1spy h ILE 4 Ca -0.07 -2.14 0.03 0.00 -0.00 0.00 0.00 64.86 62.68 1spy h ILE 4 Cb 0.34 2.35 -0.00 0.00 -0.00 0.00 0.00 36.82 39.51 1spy h ILE 4 CO 0.10 0.45 0.11 1.88 -0.00 0.00 0.00 178.15 180.68 1spy h TYR 5 N 0.00 0.00 -0.88 0.16 0.05 -2.02 -1.95 116.97 112.33 1spy h TYR 5 Ca -0.02 0.00 0.12 0.00 0.05 0.00 0.00 58.73 58.88 1spy h TYR 5 Cb 1.39 0.00 -0.08 0.00 1.01 0.00 0.00 36.73 39.05 1spy h TYR 5 CO 0.00 0.00 0.50 -0.22 -1.05 0.00 0.00 178.16 177.39 1spy h LYS 6 N 0.00 0.75 -0.53 4.88 3.64 -1.96 0.75 116.57 124.10 1spy h LYS 6 Ca 0.05 -0.04 0.10 0.00 -1.27 0.00 0.00 60.65 59.48 1spy h LYS 6 Cb 0.26 -0.17 -0.03 0.00 -0.41 0.00 0.00 32.23 31.88 1spy h LYS 6 CO -0.00 0.49 0.36 0.00 -2.27 0.00 0.00 179.45 178.03 1spy h ALA 7 N 1.52 2.11 -0.75 5.00 0.00 -1.60 -0.75 119.26 124.78 1spy h ALA 7 Ca 0.45 -0.01 0.13 0.00 0.00 0.00 0.00 54.91 55.48 1spy h ALA 7 Cb 0.52 -0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.20 1spy h ALA 7 CO -0.30 -0.23 0.50 0.00 0.00 0.00 0.00 179.25 179.22 1spy h ALA 8 N 1.73 2.00 -0.06 0.00 0.00 -0.98 -1.92 119.26 120.04 1spy h ALA 8 Ca 0.24 -0.00 -0.06 0.00 0.00 0.00 0.00 54.91 55.09 1spy h ALA 8 Cb 0.58 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1spy h ALA 8 CO -0.05 -0.19 -0.22 0.28 0.00 0.00 0.00 179.25 179.07 1spy h VAL 9 N 0.50 1.44 -0.13 0.00 2.07 -1.21 -3.09 116.25 115.83 1spy h VAL 9 Ca 0.36 -1.64 0.04 0.00 0.82 0.00 0.00 66.70 66.28 1spy h VAL 9 Cb 0.71 2.35 -0.01 0.00 -1.52 0.00 0.00 31.29 32.83 1spy h VAL 9 CO -0.13 0.46 0.16 -0.33 0.02 0.00 0.00 177.57 177.75 1spy h GLU 10 N -0.28 0.00 -0.03 1.57 4.39 -1.34 -0.41 114.58 118.48 1spy h GLU 10 Ca -0.01 0.00 0.01 0.00 0.34 0.00 0.00 59.36 59.70 1spy h GLU 10 Cb 0.86 0.00 -0.00 0.00 -0.10 0.00 0.00 28.75 29.51 1spy h GLU 10 CO 0.05 0.00 0.13 1.96 -1.16 0.00 0.00 179.01 179.99 1spy h GLN 11 N 0.00 0.00 -5.98 2.33 4.20 -1.29 -3.40 115.11 110.96 1spy h GLN 11 Ca 0.06 0.00 -0.59 0.00 0.06 0.00 0.00 58.65 58.18 1spy h GLN 11 Cb 0.38 0.00 -0.06 0.00 0.30 0.00 0.00 27.48 28.11 1spy h GLN 11 CO -0.00 0.00 -0.14 -0.51 -0.67 0.00 0.00 178.83 177.51 1spy s LEU 12 N -6.39 4.43 0.52 1.46 1.43 -0.16 -5.07 118.68 114.89 1spy s LEU 12 Ca -0.04 0.99 -0.08 0.00 -1.03 0.00 0.00 54.13 53.96 1spy s LEU 12 Cb 0.12 -2.69 -0.04 0.00 0.03 0.00 0.00 46.19 43.61 1spy s LEU 12 CO 0.40 0.22 0.88 0.42 0.23 0.00 0.00 176.35 178.50 1spy s THR 13 N -0.59 4.81 0.54 5.49 -4.23 -1.26 -4.84 115.64 115.56 1spy s THR 13 Ca 0.26 0.53 0.35 0.00 -1.18 0.00 0.00 61.69 61.65 1spy s THR 13 Cb -0.17 -3.84 0.53 0.00 1.34 0.00 0.00 72.50 70.35 1spy s THR 13 CO 0.14 -0.90 1.83 1.05 -0.54 0.00 0.00 174.62 176.20 1spy h GLU 14 N 0.21 0.00 -0.18 3.99 4.11 -1.97 0.50 114.58 121.23 1spy h GLU 14 Ca -0.46 0.00 -0.15 0.00 0.07 0.00 0.00 59.36 58.82 1spy h GLU 14 Cb 1.20 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.44 1spy h GLU 14 CO 0.62 0.00 -0.51 0.93 0.07 0.00 0.00 179.01 180.12 1spy h GLU 15 N 0.00 0.50 0.00 1.06 3.07 -2.02 -2.96 114.58 114.23 1spy h GLU 15 Ca 0.51 -0.30 -0.07 0.00 -0.50 0.00 0.00 59.36 59.01 1spy h GLU 15 Cb 2.07 0.03 -0.01 0.00 -0.84 0.00 0.00 28.75 29.99 1spy h GLU 15 CO -0.01 0.89 -0.32 1.96 -1.40 0.00 0.00 179.01 180.14 1spy h GLN 16 N 0.40 0.00 0.00 2.33 1.08 -0.39 -3.15 115.11 115.38 1spy h GLN 16 Ca 0.02 0.00 -0.02 0.00 -1.45 0.00 0.00 58.65 57.19 1spy h GLN 16 Cb 1.02 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.45 1spy h GLN 16 CO 0.09 0.32 -0.11 -0.22 -0.95 0.00 0.00 178.83 177.96 1spy h LYS 17 N 0.00 0.00 -0.19 1.46 1.63 -1.10 -3.11 116.57 115.27 1spy h LYS 17 Ca -0.00 0.00 -0.10 0.00 -0.85 0.00 0.00 60.65 59.70 1spy h LYS 17 Cb 1.20 0.00 -0.00 0.00 -0.60 0.00 0.00 32.23 32.83 1spy h LYS 17 CO 0.04 0.11 -0.28 -0.91 -3.45 0.00 0.00 179.45 174.96 1spy h ASN 18 N 0.00 0.57 -0.10 4.20 2.35 -1.50 -2.60 115.58 118.51 1spy h ASN 18 Ca -0.00 -0.52 0.04 0.00 -0.55 0.00 0.00 56.30 55.27 1spy h ASN 18 Cb 0.64 -0.16 -0.06 0.00 0.05 0.00 0.00 38.32 38.79 1spy h ASN 18 CO 0.01 0.98 -0.27 -0.33 -1.65 0.00 0.00 177.43 176.17 1spy h GLU 19 N 0.18 -0.35 -0.77 0.81 5.08 -1.68 -1.65 114.58 116.21 1spy h GLU 19 Ca 0.02 0.02 0.01 0.00 -1.00 0.00 0.00 59.36 58.41 1spy h GLU 19 Cb 0.86 0.08 -0.04 0.00 0.50 0.00 0.00 28.75 30.14 1spy h GLU 19 CO 0.06 -0.23 0.50 0.74 -1.00 0.00 0.00 179.01 179.09 1spy h PHE 20 N -0.36 0.95 -0.89 4.33 0.04 -1.64 -2.26 116.94 117.11 1spy h PHE 20 Ca 0.09 0.02 0.13 0.00 2.80 0.00 0.00 57.97 61.01 1spy h PHE 20 Cb 0.50 -0.32 -0.09 0.00 2.20 0.00 0.00 35.95 38.24 1spy h PHE 20 CO -0.35 0.59 0.51 -0.22 -0.60 0.00 0.00 178.31 178.24 1spy h LYS 21 N 1.02 0.76 0.00 1.51 1.63 -0.92 1.15 116.57 121.72 1spy h LYS 21 Ca 0.29 -0.05 -0.06 0.00 -0.85 0.00 0.00 60.65 59.98 1spy h LYS 21 Cb -0.10 -0.17 -0.01 0.00 -0.60 0.00 0.00 32.23 31.35 1spy h LYS 21 CO -0.07 0.50 -0.26 0.00 -3.45 0.00 0.00 179.45 176.17 1spy h ALA 22 N 1.53 1.26 -0.02 5.00 0.00 -0.74 -2.32 119.26 123.98 1spy h ALA 22 Ca 0.46 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 55.13 1spy h ALA 22 Cb 0.54 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1spy h ALA 22 CO -0.30 0.33 -0.34 0.00 0.00 0.00 0.00 179.25 178.94 1spy n ALA 23 N -2.35 3.23 -0.12 0.00 0.00 0.30 -4.31 120.51 117.26 1spy n ALA 23 Ca -0.01 -0.61 -0.24 0.00 0.00 0.00 0.00 53.44 52.57 1spy n ALA 23 Cb 0.36 -0.70 -0.10 0.00 0.00 0.00 0.00 19.45 19.01 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 0.16 0.55 0.17 0.00 -0.00 0.37 -4.14 117.46 114.58 1spy n PHE 24 Ca 0.09 0.24 0.05 0.00 -0.00 0.00 0.00 57.45 57.83 1spy n PHE 24 Cb 0.43 -1.03 0.24 0.00 -0.00 0.00 0.00 39.48 39.13 1spy n PHE 24 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.76 173.29 1spy n ASP 25 N -4.36 0.19 0.29 -2.13 2.03 -0.90 -2.03 116.55 109.63 1spy n ASP 25 Ca -0.40 0.58 0.15 0.00 0.52 0.00 0.00 54.79 55.63 1spy n ASP 25 Cb 0.75 -0.61 0.88 0.00 -0.72 0.00 0.00 41.12 41.42 1spy n ASP 25 CO 0.00 0.00 0.00 0.40 -1.92 0.00 0.00 177.20 175.68 1spy h ILE 26 N 0.00 0.52 -0.11 5.18 2.04 -1.75 -3.05 117.51 120.34 1spy h ILE 26 Ca 0.00 -0.13 -0.19 0.00 1.00 0.00 0.00 64.86 65.54 1spy h ILE 26 Cb 0.08 1.09 -0.36 0.00 -0.74 0.00 0.00 36.82 36.89 1spy h ILE 26 CO 0.00 0.03 -1.00 0.49 0.00 0.00 0.00 178.15 177.66 1spy n PHE 27 N -3.77 0.33 1.06 1.37 3.72 -0.86 -4.82 117.46 114.50 1spy n PHE 27 Ca -0.03 -0.97 0.13 0.00 -0.05 0.00 0.00 57.45 56.54 1spy n PHE 27 Cb 0.12 -0.18 0.62 0.00 -0.94 0.00 0.00 39.48 39.10 1spy n PHE 27 CO 0.00 0.00 0.00 1.55 -0.05 0.00 0.00 176.76 178.26 1spy n VAL 28 N 0.10 0.13 -1.97 -4.37 3.14 -1.15 -3.85 118.33 110.36 1spy n VAL 28 Ca 0.08 0.03 -0.02 0.00 -2.96 0.00 0.00 64.34 61.47 1spy n VAL 28 Cb 1.03 -0.57 -0.00 0.00 -1.06 0.00 0.00 33.84 33.24 1spy n VAL 28 CO 0.00 0.00 0.00 0.18 -6.46 0.00 0.00 176.83 170.55 1spy n LEU 29 N -1.42 -0.20 -3.60 6.55 4.32 -1.26 -2.18 117.00 119.21 1spy n LEU 29 Ca 0.09 0.30 -0.25 0.00 -0.02 0.00 0.00 56.01 56.13 1spy n LEU 29 Cb 0.28 -1.05 0.01 0.00 -1.62 0.00 0.00 43.42 41.04 1spy n LEU 29 CO 0.24 -0.06 -0.18 0.61 -1.22 0.00 0.00 177.39 176.78 1spy n GLY 30 N -0.37 -0.93 0.00 -0.72 0.00 -1.26 -4.97 105.19 96.93 1spy n GLY 30 Ca -0.03 0.77 0.00 0.00 0.00 0.00 0.00 46.02 46.76 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 -1.80 0.00 -0.27 4.61 0.00 -0.93 -4.94 120.51 117.18 1spy n ALA 31 Ca -0.21 0.00 -0.01 0.00 0.00 0.00 0.00 53.44 53.23 1spy n ALA 31 Cb 0.66 0.00 0.12 0.00 0.00 0.00 0.00 19.45 20.23 1spy n ALA 31 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 1spy h GLU 32 N 0.00 0.82 -0.90 0.00 3.07 -1.92 -3.40 114.58 112.25 1spy h GLU 32 Ca 0.00 -0.05 -0.04 0.00 -0.50 0.00 0.00 59.36 58.77 1spy h GLU 32 Cb 0.00 -0.19 -0.19 0.00 -0.84 0.00 0.00 28.75 27.54 1spy h GLU 32 CO 0.00 0.54 -0.41 -0.51 -1.40 0.00 0.00 179.01 177.24 1spy s ASP 33 N -5.70 -1.38 -1.21 1.42 1.01 -1.26 -4.98 116.67 104.58 1spy s ASP 33 Ca -0.13 -0.74 -0.18 0.00 0.71 0.00 0.00 52.55 52.22 1spy s ASP 33 Cb 0.17 1.76 -0.00 0.00 1.01 0.00 0.00 42.92 45.86 1spy s ASP 33 CO 0.78 -0.15 0.70 0.61 0.21 0.00 0.00 175.17 177.31 1spy n GLY 34 N 4.26 -0.80 3.24 0.21 0.00 -1.26 -4.93 105.19 105.92 1spy n GLY 34 Ca 0.11 0.37 -0.29 0.00 0.00 0.00 0.00 46.02 46.21 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 -0.40 3.42 0.30 0.00 -4.36 -1.04 -4.08 121.20 115.05 1spy s ILE 36 Ca 0.05 -1.64 -0.25 0.00 -0.26 0.00 0.00 60.65 58.55 1spy s ILE 36 Cb -0.10 -3.05 -0.10 0.00 1.25 0.00 0.00 42.46 40.47 1spy s ILE 36 CO 0.00 -0.25 0.90 -0.94 0.24 0.00 0.00 174.94 174.90 1spy s SER 37 N -3.83 7.28 0.57 4.36 1.04 -1.25 -2.27 113.70 119.60 1spy s SER 37 Ca 0.36 1.75 0.27 0.00 0.48 0.00 0.00 55.95 58.81 1spy s SER 37 Cb -0.05 -2.55 1.62 0.00 0.10 0.00 0.00 66.02 65.14 1spy s SER 37 CO 0.23 -0.05 2.13 0.71 0.98 0.00 0.00 173.24 177.24 1spy h THR 38 N 2.63 0.58 -0.39 2.02 1.35 -1.80 -0.14 112.91 117.17 1spy h THR 38 Ca -0.47 0.00 -0.14 0.00 -0.55 0.00 0.00 66.41 65.25 1spy h THR 38 Cb 1.19 0.89 -0.01 0.00 -1.73 0.00 0.00 68.15 68.49 1spy h THR 38 CO 0.65 0.00 -0.32 0.11 -0.25 0.00 0.00 175.52 175.71 1spy h LYS 39 N 0.00 0.86 0.18 4.72 1.57 -1.91 -3.21 116.57 118.77 1spy h LYS 39 Ca 0.07 -0.41 -0.32 0.00 -1.87 0.00 0.00 60.65 58.12 1spy h LYS 39 Cb 0.36 -0.01 0.01 0.00 0.08 0.00 0.00 32.23 32.67 1spy h LYS 39 CO -0.00 1.05 -1.52 0.93 -0.57 0.00 0.00 179.45 179.34 1spy h GLU 40 N 0.72 0.37 -1.18 3.15 4.39 -1.60 -3.29 114.58 117.15 1spy h GLU 40 Ca 0.08 -0.64 0.34 0.00 0.34 0.00 0.00 59.36 59.48 1spy h GLU 40 Cb 0.88 0.24 -0.06 0.00 -0.10 0.00 0.00 28.75 29.70 1spy h GLU 40 CO 0.08 1.28 0.83 1.25 -1.16 0.00 0.00 179.01 181.28 1spy h LEU 41 N 0.10 0.11 0.47 1.33 7.12 -1.09 -0.44 115.31 122.91 1spy h LEU 41 Ca -0.25 0.03 -0.01 0.00 0.13 0.00 0.00 57.88 57.77 1spy h LEU 41 Cb 2.07 0.01 -0.02 0.00 -0.53 0.00 0.00 40.66 42.20 1spy h LEU 41 CO 0.21 0.01 -0.39 1.23 -0.13 0.00 0.00 178.44 179.37 1spy h GLY 42 N 0.09 -0.97 2.00 3.75 0.00 -1.62 0.13 103.07 106.46 1spy h GLY 42 Ca 0.59 0.44 -0.00 0.00 0.00 0.00 0.00 47.33 48.36 1spy h GLY 42 CO -0.09 -0.33 -0.01 0.50 0.00 0.00 0.00 176.54 176.61 1spy h LYS 43 N -0.86 0.00 0.00 4.80 1.79 -1.29 -0.32 116.57 120.69 1spy h LYS 43 Ca -0.05 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.42 1spy h LYS 43 Cb 0.74 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.39 1spy h LYS 43 CO -0.01 0.01 -0.38 0.28 -1.08 0.00 0.00 179.45 178.26 1spy h VAL 44 N 0.00 0.00 0.00 0.50 2.07 -0.65 -3.26 116.25 114.91 1spy h VAL 44 Ca -0.00 -0.72 -0.16 0.00 0.82 0.00 0.00 66.70 66.64 1spy h VAL 44 Cb 0.13 1.50 -0.03 0.00 -1.52 0.00 0.00 31.29 31.38 1spy h VAL 44 CO 0.00 0.00 -1.39 0.23 0.02 0.00 0.00 177.57 176.43 1spy n MET 45 N -2.52 0.62 0.14 1.57 2.81 0.32 -3.36 117.12 116.69 1spy n MET 45 Ca 0.03 0.22 0.01 0.00 -1.81 0.00 0.00 57.70 56.16 1spy n MET 45 Cb 0.48 -1.81 0.10 0.00 -0.71 0.00 0.00 33.22 31.28 1spy n MET 45 CO 0.00 0.00 0.00 0.07 1.51 0.00 0.00 175.97 177.55 1spy h ARG 46 N 0.00 0.00 0.10 0.03 0.11 -1.46 2.06 114.38 115.23 1spy h ARG 46 Ca -0.16 0.00 -0.28 0.00 0.10 0.00 0.00 59.98 59.65 1spy h ARG 46 Cb 1.56 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 32.63 1spy h ARG 46 CO 0.04 0.58 -1.35 0.52 0.10 0.00 0.00 179.97 179.87 1spy h MET 47 N 0.00 0.22 0.00 0.08 2.86 -1.68 -3.38 114.93 113.03 1spy h MET 47 Ca -0.01 -0.37 -0.15 0.00 -2.06 0.00 0.00 59.70 57.11 1spy h MET 47 Cb 1.30 0.14 -0.33 0.00 0.06 0.00 0.00 31.60 32.77 1spy h MET 47 CO 0.08 1.12 -0.95 1.28 1.06 0.00 0.00 176.91 179.49 1spy n LEU 48 N -3.45 1.26 -1.69 1.22 4.32 -1.21 -4.83 117.00 112.62 1spy n LEU 48 Ca -0.11 -2.29 -0.04 0.00 -0.02 0.00 0.00 56.01 53.56 1spy n LEU 48 Cb 1.02 -0.08 0.01 0.00 -1.62 0.00 0.00 43.42 42.75 1spy n LEU 48 CO 0.51 0.64 0.38 0.61 -1.22 0.00 0.00 177.39 178.31 1spy n GLY 49 N 0.25 1.11 1.44 -0.72 0.00 0.69 -4.93 105.19 103.03 1spy n GLY 49 Ca 0.08 -0.22 0.18 0.00 0.00 0.00 0.00 46.02 46.05 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 -0.45 -3.25 -3.59 1.61 6.02 -0.72 -4.56 117.38 112.44 1spy n GLN 50 Ca -0.19 2.57 -0.38 0.00 -0.01 0.00 0.00 57.00 59.00 1spy n GLN 50 Cb 0.81 -3.82 -0.06 0.00 1.02 0.00 0.00 30.24 28.19 1spy n GLN 50 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1spy s ASN 51 N -7.24 6.15 0.05 1.08 4.22 -1.26 -3.29 114.94 114.64 1spy s ASN 51 Ca 0.00 -3.62 0.00 0.00 -2.14 0.00 0.00 52.86 47.10 1spy s ASN 51 Cb 0.00 -1.95 0.00 0.00 1.28 0.00 0.00 41.25 40.58 1spy s ASN 51 CO 0.00 -0.22 0.00 -0.81 -2.04 0.00 0.00 177.10 174.03 1spy n PRO 52 N 2.51 0.93 -3.49 3.55 -0.04 -1.26 -5.04 135.00 132.14 1spy n PRO 52 Ca 0.21 0.00 -0.24 0.00 -0.04 0.00 0.00 63.50 63.43 1spy n PRO 52 Cb 0.38 0.00 -0.02 0.00 -0.04 0.00 0.00 33.50 33.82 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 -0.05 5.13 -0.67 0.52 -4.23 -1.26 -4.97 115.64 110.11 1spy s THR 53 Ca 0.00 -0.51 0.23 0.00 -1.18 0.00 0.00 61.69 60.23 1spy s THR 53 Cb 0.00 -3.84 0.23 0.00 1.34 0.00 0.00 72.50 70.23 1spy s THR 53 CO 0.00 -0.48 1.69 -0.81 -0.54 0.00 0.00 174.62 174.49 1spy n PRO 54 N -1.58 0.15 -0.01 3.99 -0.04 -1.26 -3.27 135.00 132.98 1spy n PRO 54 Ca -0.05 0.31 -0.19 0.00 -0.04 0.00 0.00 63.50 63.53 1spy n PRO 54 Cb 0.56 -1.76 -0.14 0.00 -0.04 0.00 0.00 33.50 32.13 1spy n PRO 54 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1spy h GLU 55 N 0.00 0.19 0.00 0.54 5.08 -2.01 -3.29 114.58 115.09 1spy h GLU 55 Ca 0.00 -0.32 0.00 0.00 -1.00 0.00 0.00 59.36 58.04 1spy h GLU 55 Cb 0.43 0.12 0.00 0.00 0.50 0.00 0.00 28.75 29.80 1spy h GLU 55 CO 0.00 1.15 0.00 0.39 -1.00 0.00 0.00 179.01 179.55 1spy n GLU 56 N -4.19 0.14 0.07 2.33 1.02 -1.21 -2.62 120.64 116.18 1spy n GLU 56 Ca -0.19 0.46 -0.09 0.00 -0.02 0.00 0.00 57.16 57.33 1spy n GLU 56 Cb 0.76 -1.83 -0.06 0.00 -0.02 0.00 0.00 31.44 30.30 1spy n GLU 56 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 1spy h LEU 57 N 0.00 -0.23 -1.62 -4.62 -0.00 -1.61 -2.58 115.31 104.65 1spy h LEU 57 Ca 0.00 -0.24 0.00 0.00 -0.00 0.00 0.00 57.88 57.64 1spy h LEU 57 Cb 0.23 0.06 0.00 0.00 -0.00 0.00 0.00 40.66 40.95 1spy h LEU 57 CO 0.00 0.31 0.00 1.56 -0.00 0.00 0.00 178.44 180.31 1spy h GLN 58 N -0.97 0.00 0.05 1.13 1.08 -1.63 -2.71 115.11 112.06 1spy h GLN 58 Ca -0.03 0.00 -0.13 0.00 -1.45 0.00 0.00 58.65 57.04 1spy h GLN 58 Cb 0.45 0.00 0.01 0.00 -0.05 0.00 0.00 27.48 27.89 1spy h GLN 58 CO 0.05 0.00 -0.54 0.93 -0.95 0.00 0.00 178.83 178.32 1spy h GLU 59 N 0.00 0.27 -0.44 1.46 4.39 -1.52 -3.00 114.58 115.75 1spy h GLU 59 Ca 0.00 -0.36 -0.09 0.00 0.34 0.00 0.00 59.36 59.25 1spy h GLU 59 Cb 0.32 0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 29.07 1spy h GLU 59 CO 0.00 1.10 -0.09 1.98 -1.16 0.00 0.00 179.01 180.85 1spy h MET 60 N -0.38 0.77 0.00 2.33 4.05 -1.27 -2.27 114.93 118.16 1spy h MET 60 Ca -0.08 -0.25 0.00 0.00 -0.28 0.00 0.00 59.70 59.09 1spy h MET 60 Cb 1.33 -0.07 0.00 0.00 -0.80 0.00 0.00 31.60 32.06 1spy h MET 60 CO 0.10 0.84 0.00 0.82 0.23 0.00 0.00 176.91 178.90 1spy h ILE 61 N 0.71 0.00 0.85 1.77 2.04 -1.57 -1.90 117.51 119.40 1spy h ILE 61 Ca 0.12 -0.42 -0.04 0.00 1.00 0.00 0.00 64.86 65.52 1spy h ILE 61 Cb 0.56 1.39 0.00 0.00 -0.74 0.00 0.00 36.82 38.03 1spy h ILE 61 CO 0.03 0.00 -0.48 -0.78 0.00 0.00 0.00 178.15 176.93 1spy h ASP 62 N 0.00 -1.18 0.35 1.72 3.58 -1.25 0.15 116.42 119.79 1spy h ASP 62 Ca 0.00 0.06 0.00 0.00 0.42 0.00 0.00 57.03 57.51 1spy h ASP 62 Cb 0.44 0.33 0.00 0.00 1.72 0.00 0.00 39.33 41.82 1spy h ASP 62 CO 0.00 -0.76 -0.24 -0.62 -2.88 0.00 0.00 179.24 174.74 1spy n GLU 63 N -5.51 0.62 -0.01 0.28 1.02 -1.22 -3.93 120.64 111.90 1spy n GLU 63 Ca -0.15 -0.31 -0.17 0.00 -0.02 0.00 0.00 57.16 56.51 1spy n GLU 63 Cb 0.50 -1.49 -0.14 0.00 -0.02 0.00 0.00 31.44 30.29 1spy n GLU 63 CO 0.00 0.00 0.00 0.28 1.18 0.00 0.00 177.13 178.59 1spy n VAL 64 N -0.91 1.72 -1.83 2.62 0.31 -0.72 -4.26 118.33 115.25 1spy n VAL 64 Ca 0.12 -0.71 -0.38 0.00 -0.01 0.00 0.00 64.34 63.36 1spy n VAL 64 Cb 0.32 -1.48 0.03 0.00 -0.91 0.00 0.00 33.84 31.80 1spy n VAL 64 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1spy n ASP 65 N -3.32 7.38 0.26 4.52 9.92 0.51 -4.62 116.55 131.20 1spy n ASP 65 Ca -0.27 -3.74 0.15 0.00 -0.53 0.00 0.00 54.79 50.40 1spy n ASP 65 Cb 1.05 -1.09 0.66 0.00 -0.64 0.00 0.00 41.12 41.10 1spy n ASP 65 CO 0.00 0.00 0.00 -0.08 0.13 0.00 0.00 177.20 177.25 1spy h GLU 66 N 2.96 0.00 0.00 -1.24 4.81 -1.74 -2.81 114.58 116.56 1spy h GLU 66 Ca 0.54 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.77 1spy h GLU 66 Cb 0.15 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.53 1spy h GLU 66 CO 1.36 0.09 -0.14 -3.47 -0.73 0.00 0.00 179.01 176.11 1spy n ASP 67 N -3.26 0.70 0.06 1.04 2.03 -1.26 -4.63 116.55 111.23 1spy n ASP 67 Ca -0.00 -0.43 -0.03 0.00 0.52 0.00 0.00 54.79 54.84 1spy n ASP 67 Cb 0.32 1.00 -0.07 0.00 -0.72 0.00 0.00 41.12 41.64 1spy n ASP 67 CO 0.00 0.00 0.00 1.23 -1.92 0.00 0.00 177.20 176.51 1spy h GLY 68 N 0.01 0.00 -1.82 0.27 0.00 -1.75 -3.48 103.07 96.30 1spy h GLY 68 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 47.33 47.04 1spy h GLY 68 CO 0.00 0.00 -0.36 1.44 0.00 0.00 0.00 176.54 177.62 1spy n SER 69 N -3.17 -4.52 0.00 0.19 7.64 -1.07 -3.24 113.62 109.45 1spy n SER 69 Ca -0.04 0.06 0.00 0.00 1.01 0.00 0.00 58.87 59.90 1spy n SER 69 Cb 0.88 -3.60 0.00 0.00 -1.01 0.00 0.00 64.21 60.48 1spy n SER 69 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1spy n GLY 70 N -1.05 1.67 2.89 0.23 0.00 -1.26 -5.08 105.19 102.59 1spy n GLY 70 Ca -0.17 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.71 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 -2.00 0.20 0.32 2.61 -4.23 -1.20 -2.11 115.64 109.22 1spy s THR 71 Ca 0.00 -0.06 0.08 0.00 -1.18 0.00 0.00 61.69 60.53 1spy s THR 71 Cb 0.00 -0.20 -0.04 0.00 1.34 0.00 0.00 72.50 73.61 1spy s THR 71 CO 0.00 0.08 0.19 0.68 -0.54 0.00 0.00 174.62 175.03 1spy s VAL 72 N 0.19 3.45 0.39 2.29 -7.23 -0.96 -4.40 120.40 114.14 1spy s VAL 72 Ca -0.02 -1.55 0.05 0.00 -1.81 0.00 0.00 61.98 58.65 1spy s VAL 72 Cb -0.04 -3.10 -0.02 0.00 0.56 0.00 0.00 36.38 33.78 1spy s VAL 72 CO -0.01 -0.22 0.17 -0.62 -0.31 0.00 0.00 175.10 174.11 1spy s ASP 73 N -3.88 2.55 0.47 4.85 -1.08 -1.26 -2.49 116.67 115.83 1spy s ASP 73 Ca 0.38 -1.71 0.27 0.00 -0.52 0.00 0.00 52.55 50.96 1spy s ASP 73 Cb -0.05 0.55 1.45 0.00 -1.46 0.00 0.00 42.92 43.41 1spy s ASP 73 CO 0.24 -0.98 1.79 0.15 0.52 0.00 0.00 175.17 176.89 1spy h PHE 74 N 1.85 0.00 0.12 -5.34 3.04 -1.92 0.21 116.94 114.90 1spy h PHE 74 Ca -0.32 0.00 -0.33 0.00 3.98 0.00 0.00 57.97 61.29 1spy h PHE 74 Cb 1.26 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 39.76 1spy h PHE 74 CO 1.61 0.00 -1.75 0.22 -2.02 0.00 0.00 178.31 176.37 1spy h ASP 75 N 0.00 0.39 0.01 0.41 3.58 -1.97 -3.30 116.42 115.53 1spy h ASP 75 Ca 0.00 -0.67 -0.15 0.00 0.42 0.00 0.00 57.03 56.62 1spy h ASP 75 Cb 0.27 -0.13 -0.02 0.00 1.72 0.00 0.00 39.33 41.18 1spy h ASP 75 CO 0.00 1.58 -0.82 -0.33 -2.88 0.00 0.00 179.24 176.79 1spy h GLU 76 N 0.07 0.01 -0.55 0.28 5.08 -1.50 -3.24 114.58 114.73 1spy h GLU 76 Ca -0.33 -0.02 0.11 0.00 -1.00 0.00 0.00 59.36 58.12 1spy h GLU 76 Cb 2.04 0.01 -0.11 0.00 0.50 0.00 0.00 28.75 31.19 1spy h GLU 76 CO 0.13 1.01 -0.20 0.35 -1.00 0.00 0.00 179.01 179.30 1spy h PHE 77 N -0.97 -0.49 -0.43 4.33 3.57 -0.87 -0.04 116.94 122.05 1spy h PHE 77 Ca -0.22 0.06 0.05 0.00 3.53 0.00 0.00 57.97 61.38 1spy h PHE 77 Cb 1.22 0.30 -0.05 0.00 2.79 0.00 0.00 35.95 40.21 1spy h PHE 77 CO 0.16 -0.29 0.16 -0.07 -2.23 0.00 0.00 178.31 176.04 1spy h LEU 78 N -0.07 0.19 -1.37 0.59 4.07 -1.73 -0.64 115.31 116.35 1spy h LEU 78 Ca 0.26 0.04 0.28 0.00 0.08 0.00 0.00 57.88 58.54 1spy h LEU 78 Cb 0.47 0.02 -0.10 0.00 1.08 0.00 0.00 40.66 42.13 1spy h LEU 78 CO -0.60 0.15 0.68 0.58 -1.08 0.00 0.00 178.44 178.17 1spy h VAL 79 N 0.34 0.49 0.00 1.22 2.07 -1.04 1.49 116.25 120.82 1spy h VAL 79 Ca 0.20 -0.12 -0.00 0.00 0.82 0.00 0.00 66.70 67.59 1spy h VAL 79 Cb 0.17 0.09 -0.00 0.00 -1.52 0.00 0.00 31.29 30.03 1spy h VAL 79 CO -0.19 0.07 -0.01 0.24 0.02 0.00 0.00 177.57 177.70 1spy h MET 80 N 0.36 0.00 0.17 1.57 2.86 -0.65 -2.60 114.93 116.64 1spy h MET 80 Ca 0.61 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 58.24 1spy h MET 80 Cb 1.60 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.26 1spy h MET 80 CO -0.31 0.01 -0.08 0.52 1.06 0.00 0.00 176.91 178.11 1spy h MET 81 N 0.00 -0.22 0.00 1.72 2.07 0.23 -3.19 114.93 115.54 1spy h MET 81 Ca -0.00 0.02 0.00 0.00 -2.07 0.00 0.00 59.70 57.65 1spy h MET 81 Cb 0.60 0.05 0.00 0.00 -1.87 0.00 0.00 31.60 30.38 1spy h MET 81 CO 0.00 0.07 0.00 1.33 1.07 0.00 0.00 176.91 179.38 1spy n VAL 82 N -4.92 1.13 0.04 -2.22 0.24 -1.03 -2.52 118.33 109.05 1spy n VAL 82 Ca -0.06 0.28 -0.20 0.00 -2.04 0.00 0.00 64.34 62.33 1spy n VAL 82 Cb 0.20 -1.09 -0.11 0.00 -1.47 0.00 0.00 33.84 31.37 1spy n VAL 82 CO 0.00 0.00 0.00 -0.09 -2.14 0.00 0.00 176.83 174.60 1spy h ARG 83 N 0.00 0.64 0.00 7.34 9.65 -1.45 -3.44 114.38 127.13 1spy h ARG 83 Ca 0.00 -0.71 0.00 0.00 -1.10 0.00 0.00 59.98 58.17 1spy h ARG 83 Cb 0.17 0.21 0.00 0.00 -1.39 0.00 0.00 29.97 28.96 1spy h ARG 83 CO 0.00 1.29 0.00 0.00 2.80 0.00 0.00 179.97 184.06 1spy n MET 85 N 0.00 -0.86 -0.15 0.00 2.81 -1.23 -4.81 117.12 112.88 1spy n MET 85 Ca 0.00 0.13 -0.14 0.00 -1.81 0.00 0.00 57.70 55.89 1spy n MET 85 Cb 0.00 -3.23 -0.10 0.00 -0.71 0.00 0.00 33.22 29.18 1spy n MET 85 CO 0.00 0.00 0.00 0.87 1.51 0.00 0.00 175.97 178.35 1spy h LYS 86 N -2.19 -0.36 -0.72 0.03 1.57 -1.93 -2.20 116.57 110.78 1spy h LYS 86 Ca -0.68 0.02 -0.47 0.00 -1.87 0.00 0.00 60.65 57.65 1spy h LYS 86 Cb 1.40 0.08 -0.28 0.00 0.08 0.00 0.00 32.23 33.51 1spy h LYS 86 CO 0.60 -0.24 0.03 -0.25 -0.57 0.00 0.00 179.45 179.03 1spy n ASP 87 N -5.33 4.85 -3.61 0.86 8.00 -1.26 -4.97 116.55 115.10 1spy n ASP 87 Ca -0.03 -3.77 -0.21 0.00 0.71 0.00 0.00 54.79 51.50 1spy n ASP 87 Cb 0.33 -0.66 0.00 0.00 -0.02 0.00 0.00 41.12 40.77 1spy n ASP 87 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1spy n ASP 88 N -0.94 -5.55 0.00 -2.24 8.00 -0.83 -5.28 116.55 109.72 1spy n ASP 88 Ca 0.48 -0.70 0.00 0.00 0.71 0.00 0.00 54.79 55.28 1spy n ASP 88 Cb 0.96 -2.47 0.00 0.00 -0.02 0.00 0.00 41.12 39.60 1spy n ASP 88 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27