#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 3.91 0.00 3.17 -1.08 -1.26 -4.93 116.67 116.48 1spy s ASP 2 Ca 0.00 -1.45 0.00 0.00 -0.52 0.00 0.00 52.55 50.58 1spy s ASP 2 Cb 0.00 -1.03 0.00 0.00 -1.46 0.00 0.00 42.92 40.43 1spy s ASP 2 CO 0.00 -0.34 0.00 0.47 0.52 0.00 0.00 175.17 175.82 1spy n ASP 3 N 4.74 0.71 -0.04 -0.34 8.00 -1.26 -4.85 116.55 123.51 1spy n ASP 3 Ca -0.05 0.00 -0.06 0.00 0.71 0.00 0.00 54.79 55.39 1spy n ASP 3 Cb 0.43 0.00 -0.04 0.00 -0.02 0.00 0.00 41.12 41.49 1spy n ASP 3 CO 0.00 0.00 0.00 2.30 -0.39 0.00 0.00 177.20 179.11 1spy n ILE 4 N -2.16 0.50 0.30 0.53 -5.35 -1.26 -4.55 119.36 107.37 1spy n ILE 4 Ca 0.00 -0.20 0.19 0.00 -0.27 0.00 0.00 62.75 62.47 1spy n ILE 4 Cb 0.15 -0.81 0.89 0.00 -1.74 0.00 0.00 39.64 38.13 1spy n ILE 4 CO 0.00 0.00 0.00 1.88 -1.76 0.00 0.00 176.55 176.67 1spy h TYR 5 N 0.00 0.00 -0.82 4.28 0.05 -1.92 -2.69 116.97 115.87 1spy h TYR 5 Ca -0.19 0.00 0.13 0.00 0.05 0.00 0.00 58.73 58.72 1spy h TYR 5 Cb 1.32 0.00 -0.06 0.00 1.01 0.00 0.00 36.73 39.00 1spy h TYR 5 CO 0.01 0.00 0.53 -0.22 -1.05 0.00 0.00 178.16 177.43 1spy h LYS 6 N 0.00 0.60 0.00 4.88 3.11 -1.89 0.28 116.57 123.55 1spy h LYS 6 Ca 0.00 -0.04 -0.02 0.00 -2.81 0.00 0.00 60.65 57.78 1spy h LYS 6 Cb 0.25 -0.14 -0.00 0.00 -1.00 0.00 0.00 32.23 31.34 1spy h LYS 6 CO 0.00 0.40 -0.10 0.00 -2.81 0.00 0.00 179.45 176.94 1spy h ALA 7 N 1.61 1.15 -0.22 5.00 0.00 -1.79 -2.45 119.26 122.57 1spy h ALA 7 Ca 0.40 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 55.20 1spy h ALA 7 Cb 0.67 -0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 1spy h ALA 7 CO -0.16 0.13 0.06 0.00 0.00 0.00 0.00 179.25 179.28 1spy h ALA 8 N 1.90 1.71 0.00 0.00 0.00 -0.60 -2.09 119.26 120.16 1spy h ALA 8 Ca -0.00 -0.08 -0.12 0.00 0.00 0.00 0.00 54.91 54.70 1spy h ALA 8 Cb 0.40 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.07 1spy h ALA 8 CO 0.01 0.23 -1.01 0.28 0.00 0.00 0.00 179.25 178.77 1spy h VAL 9 N 0.30 0.56 0.00 0.00 2.07 -1.51 -3.30 116.25 114.37 1spy h VAL 9 Ca 0.08 -1.95 -0.03 0.00 0.82 0.00 0.00 66.70 65.62 1spy h VAL 9 Cb 0.11 2.11 -0.00 0.00 -1.52 0.00 0.00 31.29 31.99 1spy h VAL 9 CO -0.00 0.32 -0.14 -0.08 0.02 0.00 0.00 177.57 177.68 1spy h GLU 10 N 0.00 0.00 -0.01 1.57 4.57 -1.28 -2.74 114.58 116.69 1spy h GLU 10 Ca -0.09 0.00 -0.23 0.00 -1.18 0.00 0.00 59.36 57.86 1spy h GLU 10 Cb 1.44 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 30.04 1spy h GLU 10 CO 0.05 0.14 -0.95 1.96 -1.18 0.00 0.00 179.01 179.03 1spy h GLN 11 N 0.00 0.52 -7.01 1.92 4.20 -1.60 -3.45 115.11 109.70 1spy h GLN 11 Ca -0.00 -0.54 -0.52 0.00 0.06 0.00 0.00 58.65 57.65 1spy h GLN 11 Cb 0.43 0.15 0.08 0.00 0.30 0.00 0.00 27.48 28.44 1spy h GLN 11 CO 0.02 1.17 0.53 -0.51 -0.67 0.00 0.00 178.83 179.37 1spy s LEU 12 N -7.90 3.99 0.29 1.46 1.43 -1.03 -5.02 118.68 111.90 1spy s LEU 12 Ca -0.07 2.45 0.02 0.00 -1.03 0.00 0.00 54.13 55.50 1spy s LEU 12 Cb 0.08 -4.22 -0.03 0.00 0.03 0.00 0.00 46.19 42.05 1spy s LEU 12 CO 0.88 -1.07 0.46 0.42 0.23 0.00 0.00 176.35 177.27 1spy s THR 13 N -1.46 5.17 0.46 5.49 -4.23 -1.26 -4.92 115.64 114.90 1spy s THR 13 Ca 0.65 -0.64 0.30 0.00 -1.18 0.00 0.00 61.69 60.82 1spy s THR 13 Cb -0.32 -3.84 0.50 0.00 1.34 0.00 0.00 72.50 70.17 1spy s THR 13 CO 0.39 -0.43 1.71 1.05 -0.54 0.00 0.00 174.62 176.81 1spy h GLU 14 N 1.06 0.15 -0.52 3.99 4.11 -1.96 0.46 114.58 121.87 1spy h GLU 14 Ca -0.50 -0.01 -0.05 0.00 0.07 0.00 0.00 59.36 58.87 1spy h GLU 14 Cb 1.22 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 30.41 1spy h GLU 14 CO 0.62 0.10 0.15 0.93 0.07 0.00 0.00 179.01 180.88 1spy h GLU 15 N 0.16 0.82 -0.55 1.06 4.39 -2.00 -2.14 114.58 116.32 1spy h GLU 15 Ca 0.69 -0.18 -0.10 0.00 0.34 0.00 0.00 59.36 60.11 1spy h GLU 15 Cb 2.25 -0.11 -0.02 0.00 -0.10 0.00 0.00 28.75 30.76 1spy h GLU 15 CO -0.23 0.77 -0.05 1.96 -1.16 0.00 0.00 179.01 180.29 1spy h GLN 16 N 0.72 0.98 -0.68 2.33 4.20 -0.47 -1.86 115.11 120.32 1spy h GLN 16 Ca 0.17 -0.32 -0.02 0.00 0.06 0.00 0.00 58.65 58.53 1spy h GLN 16 Cb 0.30 -0.08 -0.03 0.00 0.30 0.00 0.00 27.48 27.96 1spy h GLN 16 CO -0.00 0.99 0.34 0.87 -0.67 0.00 0.00 178.83 180.36 1spy h LYS 17 N 0.89 0.97 -0.04 1.46 1.57 -1.18 -1.51 116.57 118.73 1spy h LYS 17 Ca 0.15 -0.14 -0.11 0.00 -1.87 0.00 0.00 60.65 58.69 1spy h LYS 17 Cb 0.58 -0.18 -0.01 0.00 0.08 0.00 0.00 32.23 32.70 1spy h LYS 17 CO 0.04 0.76 -0.48 -0.91 -0.57 0.00 0.00 179.45 178.28 1spy h ASN 18 N 0.94 0.10 -0.01 0.86 2.35 -1.22 -1.18 115.58 117.43 1spy h ASN 18 Ca 0.23 -0.05 -0.15 0.00 -0.55 0.00 0.00 56.30 55.79 1spy h ASN 18 Cb 0.10 -0.03 -0.01 0.00 0.05 0.00 0.00 38.32 38.43 1spy h ASN 18 CO -0.03 0.57 -0.50 -0.08 -1.65 0.00 0.00 177.43 175.74 1spy h GLU 19 N 0.07 0.57 0.10 0.81 4.81 -0.79 -2.97 114.58 117.18 1spy h GLU 19 Ca 0.00 -0.34 -0.26 0.00 -0.13 0.00 0.00 59.36 58.64 1spy h GLU 19 Cb 0.89 0.03 0.00 0.00 0.63 0.00 0.00 28.75 30.30 1spy h GLU 19 CO 0.07 0.94 -1.17 0.74 -0.73 0.00 0.00 179.01 178.86 1spy h PHE 20 N 0.45 0.47 0.36 0.92 0.04 -1.13 -3.23 116.94 114.82 1spy h PHE 20 Ca 0.02 -0.33 -0.01 0.00 2.80 0.00 0.00 57.97 60.45 1spy h PHE 20 Cb 1.03 -0.03 -0.01 0.00 2.20 0.00 0.00 35.95 39.15 1spy h PHE 20 CO 0.04 1.23 -0.25 -0.22 -0.60 0.00 0.00 178.31 178.51 1spy h LYS 21 N 0.09 -0.58 -0.72 1.51 3.64 -1.18 0.29 116.57 119.62 1spy h LYS 21 Ca -0.11 0.04 0.12 0.00 -1.27 0.00 0.00 60.65 59.42 1spy h LYS 21 Cb 1.88 0.13 -0.05 0.00 -0.41 0.00 0.00 32.23 33.79 1spy h LYS 21 CO 0.19 -0.39 0.48 0.00 -2.27 0.00 0.00 179.45 177.46 1spy h ALA 22 N -0.02 1.99 0.00 5.00 0.00 -1.64 0.54 119.26 125.13 1spy h ALA 22 Ca -0.03 -0.00 -0.09 0.00 0.00 0.00 0.00 54.91 54.78 1spy h ALA 22 Cb 0.51 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1spy h ALA 22 CO 0.01 -0.16 -0.44 0.00 0.00 0.00 0.00 179.25 178.66 1spy h ALA 23 N 1.65 0.73 0.19 0.00 0.00 -1.40 -3.31 119.26 117.11 1spy h ALA 23 Ca 0.34 -0.40 -0.01 0.00 0.00 0.00 0.00 54.91 54.84 1spy h ALA 23 Cb 0.65 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1spy h ALA 23 CO -0.11 0.55 -0.09 0.35 0.00 0.00 0.00 179.25 179.94 1spy h PHE 24 N 0.00 -0.24 0.00 0.00 3.04 0.19 -2.82 116.94 117.11 1spy h PHE 24 Ca -0.00 -0.01 0.00 0.00 3.98 0.00 0.00 57.97 61.94 1spy h PHE 24 Cb 1.31 0.08 0.00 0.00 2.56 0.00 0.00 35.95 39.90 1spy h PHE 24 CO 0.00 0.14 0.16 0.22 -2.02 0.00 0.00 178.31 176.81 1spy h ASP 25 N -0.69 0.00 -1.00 0.41 1.82 -1.58 -2.30 116.42 113.08 1spy h ASP 25 Ca -0.03 0.00 0.21 0.00 -0.39 0.00 0.00 57.03 56.83 1spy h ASP 25 Cb 0.49 0.00 -0.10 0.00 0.68 0.00 0.00 39.33 40.39 1spy h ASP 25 CO 0.04 0.00 0.62 0.40 -1.61 0.00 0.00 179.24 178.69 1spy h ILE 26 N 0.00 0.64 -1.04 2.25 1.08 -1.59 -2.74 117.51 116.12 1spy h ILE 26 Ca 0.00 -0.22 -0.44 0.00 -0.39 0.00 0.00 64.86 63.81 1spy h ILE 26 Cb 0.32 -0.05 -0.41 0.00 -3.07 0.00 0.00 36.82 33.61 1spy h ILE 26 CO 0.00 0.12 -0.98 0.49 -0.69 0.00 0.00 178.15 177.09 1spy n PHE 27 N -4.74 2.14 1.54 1.37 3.72 -0.87 -4.81 117.46 115.82 1spy n PHE 27 Ca 0.24 -2.70 0.15 0.00 -0.05 0.00 0.00 57.45 55.08 1spy n PHE 27 Cb 0.67 -0.25 0.71 0.00 -0.94 0.00 0.00 39.48 39.66 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 -0.38 0.00 -2.59 -4.37 3.14 -1.04 -4.31 118.33 108.79 1spy n VAL 28 Ca 0.23 -0.05 -0.14 0.00 -2.96 0.00 0.00 64.34 61.43 1spy n VAL 28 Cb 0.79 -0.23 0.01 0.00 -1.06 0.00 0.00 33.84 33.35 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 -0.96 -2.06 -4.03 6.55 4.32 -1.26 -2.82 117.00 116.74 1spy n LEU 29 Ca 0.17 -0.13 -0.30 0.00 -0.02 0.00 0.00 56.01 55.72 1spy n LEU 29 Cb 0.24 -2.04 -0.01 0.00 -1.62 0.00 0.00 43.42 39.99 1spy n LEU 29 CO 0.22 0.06 -0.06 0.61 -1.22 0.00 0.00 177.39 177.00 1spy n GLY 30 N -1.17 -0.38 3.25 -0.72 0.00 -1.26 -4.93 105.19 99.98 1spy n GLY 30 Ca -0.10 0.15 -0.35 0.00 0.00 0.00 0.00 46.02 45.73 1spy n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1spy s ALA 31 N -3.53 2.71 0.64 4.61 0.00 -1.13 -4.96 121.76 120.10 1spy s ALA 31 Ca 0.44 -1.26 0.25 0.00 0.00 0.00 0.00 51.96 51.39 1spy s ALA 31 Cb -0.23 -1.62 1.32 0.00 0.00 0.00 0.00 23.12 22.59 1spy s ALA 31 CO 0.88 -0.53 1.75 1.05 0.00 0.00 0.00 175.76 178.91 1spy h GLU 32 N 8.06 0.00 0.00 0.00 4.11 -1.91 0.28 114.58 125.11 1spy h GLU 32 Ca -0.40 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.03 1spy h GLU 32 Cb 1.14 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.39 1spy h GLU 32 CO 0.60 0.00 0.00 0.22 0.07 0.00 0.00 179.01 179.90 1spy h ASP 33 N 0.00 0.00 -4.97 3.06 1.82 -1.94 -3.45 116.42 110.95 1spy h ASP 33 Ca 0.10 0.00 -0.40 0.00 -0.39 0.00 0.00 57.03 56.34 1spy h ASP 33 Cb 1.16 0.00 0.09 0.00 0.68 0.00 0.00 39.33 41.26 1spy h ASP 33 CO -0.00 0.00 -0.63 0.61 -1.61 0.00 0.00 179.24 177.61 1spy n GLY 34 N -1.25 -0.52 3.24 -0.78 0.00 0.97 -4.99 105.19 101.86 1spy n GLY 34 Ca -0.01 0.17 -0.25 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.77 3.03 0.23 0.00 -4.36 -0.40 -4.56 121.20 114.37 1spy s ILE 36 Ca 0.07 -1.64 -0.22 0.00 -0.26 0.00 0.00 60.65 58.60 1spy s ILE 36 Cb -0.09 -3.01 -0.08 0.00 1.25 0.00 0.00 42.46 40.53 1spy s ILE 36 CO 0.01 -0.16 0.78 -0.55 0.24 0.00 0.00 174.94 175.26 1spy s SER 37 N -3.88 7.19 0.63 4.36 0.15 -1.26 0.17 113.70 121.05 1spy s SER 37 Ca 0.39 1.55 0.24 0.00 0.70 0.00 0.00 55.95 58.82 1spy s SER 37 Cb -0.03 -2.47 1.13 0.00 -1.71 0.00 0.00 66.02 62.95 1spy s SER 37 CO 0.23 0.06 1.61 0.71 1.20 0.00 0.00 173.24 177.05 1spy h THR 38 N 2.86 0.12 0.00 6.45 1.35 -1.03 1.61 112.91 124.27 1spy h THR 38 Ca -0.47 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.39 1spy h THR 38 Cb 1.20 0.38 0.00 0.00 -1.73 0.00 0.00 68.15 68.00 1spy h THR 38 CO 0.65 0.00 0.00 1.17 -0.25 0.00 0.00 175.52 177.09 1spy n LYS 39 N -3.17 0.08 -0.04 4.72 4.81 -1.26 -3.50 118.16 119.80 1spy n LYS 39 Ca 0.08 0.13 -0.19 0.00 -0.87 0.00 0.00 58.31 57.46 1spy n LYS 39 Cb 0.85 -1.61 -0.14 0.00 0.02 0.00 0.00 35.03 34.16 1spy n LYS 39 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 1spy n GLU 40 N -1.75 0.72 -0.31 1.64 -0.58 0.55 -4.30 120.64 116.61 1spy n GLU 40 Ca 0.06 0.23 0.10 0.00 -0.42 0.00 0.00 57.16 57.12 1spy n GLU 40 Cb 0.33 -1.66 0.22 0.00 -0.57 0.00 0.00 31.44 29.76 1spy n GLU 40 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 1spy h LEU 41 N 0.04 -0.46 0.00 -4.62 6.46 -1.58 -1.96 115.31 113.20 1spy h LEU 41 Ca -0.45 0.25 0.00 0.00 -0.12 0.00 0.00 57.88 57.55 1spy h LEU 41 Cb 2.01 0.44 0.00 0.00 -0.73 0.00 0.00 40.66 42.38 1spy h LEU 41 CO 0.04 -0.28 0.00 0.61 -0.62 0.00 0.00 178.44 178.19 1spy n GLY 42 N -1.48 -3.11 0.42 3.75 0.00 -1.26 0.96 105.19 104.48 1spy n GLY 42 Ca 0.19 0.49 0.24 0.00 0.00 0.00 0.00 46.02 46.94 1spy n GLY 42 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 1spy h LYS 43 N 0.00 0.33 -0.33 1.61 1.63 -1.64 0.23 116.57 118.40 1spy h LYS 43 Ca 0.00 -0.02 -0.15 0.00 -0.85 0.00 0.00 60.65 59.63 1spy h LYS 43 Cb 0.00 -0.07 -0.01 0.00 -0.60 0.00 0.00 32.23 31.55 1spy h LYS 43 CO 0.00 0.22 -0.38 0.28 -3.45 0.00 0.00 179.45 176.12 1spy h VAL 44 N 0.34 1.28 -0.24 2.00 2.07 -0.11 -2.61 116.25 118.99 1spy h VAL 44 Ca 0.59 -1.55 -0.10 0.00 0.82 0.00 0.00 66.70 66.46 1spy h VAL 44 Cb 1.60 1.44 -0.01 0.00 -1.52 0.00 0.00 31.29 32.79 1spy h VAL 44 CO -0.26 0.51 -0.26 0.24 0.02 0.00 0.00 177.57 177.82 1spy h MET 45 N 0.64 0.47 -0.07 1.57 2.86 0.39 -3.14 114.93 117.64 1spy h MET 45 Ca 0.06 -0.18 -0.02 0.00 -2.06 0.00 0.00 59.70 57.49 1spy h MET 45 Cb 0.93 -0.03 -0.00 0.00 0.06 0.00 0.00 31.60 32.56 1spy h MET 45 CO 0.09 0.69 -0.05 0.00 1.06 0.00 0.00 176.91 178.69 1spy h ARG 46 N 0.41 0.16 -1.24 1.72 3.08 -0.50 -1.41 114.38 116.60 1spy h ARG 46 Ca 0.06 -0.08 0.36 0.00 0.07 0.00 0.00 59.98 60.39 1spy h ARG 46 Cb 0.67 -0.00 -0.05 0.00 0.08 0.00 0.00 29.97 30.67 1spy h ARG 46 CO 0.05 0.57 0.99 0.52 -1.07 0.00 0.00 179.97 181.03 1spy h MET 47 N -0.25 0.00 -0.02 0.04 2.86 -1.42 1.74 114.93 117.89 1spy h MET 47 Ca 0.01 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 1spy h MET 47 Cb 0.53 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.19 1spy h MET 47 CO 0.01 0.00 -0.38 1.28 1.06 0.00 0.00 176.91 178.89 1spy n LEU 48 N -3.91 2.16 0.00 1.22 4.32 -1.11 -4.98 117.00 114.70 1spy n LEU 48 Ca 0.27 -0.78 0.00 0.00 -0.02 0.00 0.00 56.01 55.48 1spy n LEU 48 Cb 1.39 -0.01 0.00 0.00 -1.62 0.00 0.00 43.42 43.18 1spy n LEU 48 CO 0.37 0.39 0.00 0.61 -1.22 0.00 0.00 177.39 177.54 1spy n GLY 49 N 1.40 3.12 3.59 -0.72 0.00 0.59 -5.06 105.19 108.11 1spy n GLY 49 Ca 0.10 -0.88 -0.59 0.00 0.00 0.00 0.00 46.02 44.66 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 0.38 -3.16 1.61 3.00 -0.57 -4.64 117.38 114.00 1spy n GLN 50 Ca 0.00 0.14 -0.18 0.00 -0.01 0.00 0.00 57.00 56.95 1spy n GLN 50 Cb 0.00 -1.69 -0.02 0.00 0.00 0.00 0.00 30.24 28.53 1spy n GLN 50 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.06 177.33 1spy n ASN 51 N 2.55 0.58 -4.76 1.08 6.94 -1.26 -1.41 115.26 118.96 1spy n ASN 51 Ca 0.22 -3.05 -0.30 0.00 -0.02 0.00 0.00 54.58 51.44 1spy n ASN 51 Cb 0.09 -0.44 0.12 0.00 -2.36 0.00 0.00 39.78 37.18 1spy n ASN 51 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1spy s PRO 52 N -2.19 1.56 0.62 -0.53 0.04 -1.26 -5.02 135.00 128.23 1spy s PRO 52 Ca 0.39 0.64 -0.14 0.00 0.04 0.00 0.00 61.00 61.93 1spy s PRO 52 Cb 0.34 -1.86 -0.02 0.00 0.04 0.00 0.00 34.50 33.00 1spy s PRO 52 CO -0.08 -1.99 1.05 0.95 0.04 0.00 0.00 177.00 176.98 1spy s THR 53 N -3.09 3.96 0.23 1.26 -4.23 -1.26 -4.95 115.64 107.56 1spy s THR 53 Ca 0.62 0.82 0.11 0.00 -1.18 0.00 0.00 61.69 62.06 1spy s THR 53 Cb -0.16 -3.42 -0.04 0.00 1.34 0.00 0.00 72.50 70.22 1spy s THR 53 CO 0.55 -0.65 1.57 1.55 -0.54 0.00 0.00 174.62 177.10 1spy h PRO 54 N 0.06 0.00 0.00 3.99 0.13 -2.01 -3.01 132.00 131.15 1spy h PRO 54 Ca -0.46 0.00 -0.01 0.00 -0.87 0.00 0.00 66.00 64.66 1spy h PRO 54 Cb 1.21 0.00 -0.00 0.00 0.13 0.00 0.00 31.00 32.34 1spy h PRO 54 CO 0.58 0.65 -0.07 1.49 -0.23 0.00 0.00 178.00 180.42 1spy h GLU 55 N 0.00 0.00 0.07 0.86 4.81 -2.01 -3.09 114.58 115.21 1spy h GLU 55 Ca -0.01 0.00 -0.15 0.00 -0.13 0.00 0.00 59.36 59.07 1spy h GLU 55 Cb 1.19 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.57 1spy h GLU 55 CO 0.08 0.07 -0.74 0.93 -0.73 0.00 0.00 179.01 178.63 1spy h GLU 56 N 0.00 0.14 -0.25 1.92 5.08 -1.92 -3.26 114.58 116.29 1spy h GLU 56 Ca -0.00 -0.24 0.06 0.00 -1.00 0.00 0.00 59.36 58.18 1spy h GLU 56 Cb 0.43 0.09 -0.08 0.00 0.50 0.00 0.00 28.75 29.69 1spy h GLU 56 CO 0.01 1.11 -0.35 -0.07 -1.00 0.00 0.00 179.01 178.71 1spy h LEU 57 N -0.67 -1.12 -1.34 1.33 3.38 -1.53 0.53 115.31 115.89 1spy h LEU 57 Ca -0.16 0.17 0.16 0.00 0.09 0.00 0.00 57.88 58.14 1spy h LEU 57 Cb 1.40 0.49 -0.07 0.00 0.09 0.00 0.00 40.66 42.57 1spy h LEU 57 CO 0.02 -0.36 0.57 1.56 0.09 0.00 0.00 178.44 180.33 1spy h GLN 58 N -0.36 0.60 0.00 1.13 1.08 -1.70 0.21 115.11 116.08 1spy h GLN 58 Ca 0.12 -0.04 -0.01 0.00 -1.45 0.00 0.00 58.65 57.28 1spy h GLN 58 Cb 0.56 -0.14 -0.00 0.00 -0.05 0.00 0.00 27.48 27.85 1spy h GLN 58 CO -0.45 0.40 -0.03 0.93 -0.95 0.00 0.00 178.83 178.73 1spy h GLU 59 N 0.62 0.00 0.05 1.46 5.08 -0.94 -2.07 114.58 118.78 1spy h GLU 59 Ca 0.45 0.00 -0.37 0.00 -1.00 0.00 0.00 59.36 58.44 1spy h GLU 59 Cb 0.82 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.02 1spy h GLU 59 CO -0.20 0.03 -2.21 -1.33 -1.00 0.00 0.00 179.01 174.29 1spy n MET 60 N -4.44 0.69 0.30 2.33 2.81 0.43 -4.16 117.12 115.08 1spy n MET 60 Ca -0.03 0.19 0.17 0.00 -1.81 0.00 0.00 57.70 56.21 1spy n MET 60 Cb 0.12 -1.62 0.93 0.00 -0.71 0.00 0.00 33.22 31.94 1spy n MET 60 CO 0.00 0.00 0.00 0.82 1.51 0.00 0.00 175.97 178.30 1spy h ILE 61 N 0.03 0.36 -0.65 2.02 2.04 -0.56 -1.32 117.51 119.42 1spy h ILE 61 Ca -0.49 -0.20 -0.00 0.00 1.00 0.00 0.00 64.86 65.17 1spy h ILE 61 Cb 2.00 1.14 -0.03 0.00 -0.74 0.00 0.00 36.82 39.19 1spy h ILE 61 CO 0.01 0.04 0.40 -0.78 0.00 0.00 0.00 178.15 177.81 1spy h ASP 62 N 0.00 0.76 -0.00 1.72 3.58 -1.54 -0.24 116.42 120.70 1spy h ASP 62 Ca -0.00 -0.04 0.00 0.00 0.42 0.00 0.00 57.03 57.41 1spy h ASP 62 Cb 0.14 -0.19 0.00 0.00 1.72 0.00 0.00 39.33 40.99 1spy h ASP 62 CO 0.00 0.58 -0.77 -1.84 -2.88 0.00 0.00 179.24 174.34 1spy n GLU 63 N -4.41 1.26 -0.07 0.28 0.28 -0.84 -4.52 120.64 112.61 1spy n GLU 63 Ca 0.06 -0.12 -0.22 0.00 -0.16 0.00 0.00 57.16 56.73 1spy n GLU 63 Cb 0.06 -1.33 -0.12 0.00 1.43 0.00 0.00 31.44 31.48 1spy n GLU 63 CO 0.00 0.00 0.00 0.28 -0.16 0.00 0.00 177.13 177.25 1spy n VAL 64 N -1.24 1.61 -1.53 3.84 0.31 -0.56 -4.76 118.33 116.00 1spy n VAL 64 Ca 0.04 -0.24 -0.25 0.00 -0.01 0.00 0.00 64.34 63.88 1spy n VAL 64 Cb 0.29 -1.93 -0.13 0.00 -0.91 0.00 0.00 33.84 31.15 1spy n VAL 64 CO 0.00 0.00 0.00 -0.67 -1.32 0.00 0.00 176.83 174.84 1spy n ASP 65 N -4.13 0.53 -0.05 4.52 2.03 -0.13 -4.74 116.55 114.58 1spy n ASP 65 Ca -0.34 -0.71 -0.11 0.00 0.52 0.00 0.00 54.79 54.15 1spy n ASP 65 Cb 0.81 -1.14 -0.05 0.00 -0.72 0.00 0.00 41.12 40.02 1spy n ASP 65 CO 0.00 0.00 0.00 -0.33 -1.92 0.00 0.00 177.20 174.95 1spy h GLU 66 N 13.21 0.28 0.00 -0.67 5.08 -1.89 -3.42 114.58 127.17 1spy h GLU 66 Ca -0.04 -0.06 -0.11 0.00 -1.00 0.00 0.00 59.36 58.15 1spy h GLU 66 Cb 1.15 -0.04 -0.10 0.00 0.50 0.00 0.00 28.75 30.26 1spy h GLU 66 CO 1.31 0.41 -0.17 -0.40 -1.00 0.00 0.00 179.01 179.16 1spy n ASP 67 N -4.80 -0.98 -0.00 1.42 5.68 -1.26 -4.95 116.55 111.65 1spy n ASP 67 Ca -0.04 -1.80 0.10 0.00 -0.50 0.00 0.00 54.79 52.54 1spy n ASP 67 Cb 0.16 0.47 -0.13 0.00 -1.14 0.00 0.00 41.12 40.48 1spy n ASP 67 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1spy n GLY 68 N -0.98 -0.93 2.84 6.12 0.00 -1.26 -4.98 105.19 105.99 1spy n GLY 68 Ca -0.12 -0.56 -0.18 0.00 0.00 0.00 0.00 46.02 45.16 1spy n GLY 68 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1spy n SER 69 N -1.69 -5.35 0.00 1.61 7.64 -1.26 -3.52 113.62 111.05 1spy n SER 69 Ca 0.02 -0.26 0.00 0.00 1.01 0.00 0.00 58.87 59.63 1spy n SER 69 Cb 0.38 -4.16 0.00 0.00 -1.01 0.00 0.00 64.21 59.42 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 -1.43 1.99 2.86 0.23 0.00 -1.26 -5.02 105.19 102.56 1spy n GLY 70 Ca -0.08 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.03 0.29 2.61 -4.23 -1.23 -0.34 115.64 110.71 1spy s THR 71 Ca 0.00 0.11 0.08 0.00 -1.18 0.00 0.00 61.69 60.70 1spy s THR 71 Cb 0.00 -0.10 -0.04 0.00 1.34 0.00 0.00 72.50 73.70 1spy s THR 71 CO 0.00 0.05 0.17 0.68 -0.54 0.00 0.00 174.62 174.97 1spy s VAL 72 N 0.61 3.73 0.37 2.29 -7.23 0.13 -4.43 120.40 115.87 1spy s VAL 72 Ca -0.05 -1.56 0.04 0.00 -1.81 0.00 0.00 61.98 58.60 1spy s VAL 72 Cb -0.07 -3.15 -0.06 0.00 0.56 0.00 0.00 36.38 33.67 1spy s VAL 72 CO -0.02 -0.28 0.06 1.51 -0.31 0.00 0.00 175.10 176.06 1spy s ASP 73 N -3.84 2.84 0.66 4.85 1.47 -1.26 -1.27 116.67 120.12 1spy s ASP 73 Ca 0.35 -1.45 0.29 0.00 1.18 0.00 0.00 52.55 52.93 1spy s ASP 73 Cb -0.06 0.01 1.57 0.00 -0.34 0.00 0.00 42.92 44.10 1spy s ASP 73 CO 0.24 -0.65 1.89 0.15 0.68 0.00 0.00 175.17 177.47 1spy h PHE 74 N 1.94 0.00 0.21 2.11 3.57 -1.95 0.20 116.94 123.02 1spy h PHE 74 Ca -0.41 0.00 -0.28 0.00 3.53 0.00 0.00 57.97 60.82 1spy h PHE 74 Cb 1.25 0.00 0.03 0.00 2.79 0.00 0.00 35.95 40.03 1spy h PHE 74 CO 0.83 0.00 -1.23 0.22 -2.23 0.00 0.00 178.31 175.90 1spy h ASP 75 N 0.00 0.69 0.02 0.41 1.82 -1.96 -3.27 116.42 114.13 1spy h ASP 75 Ca 0.00 -0.93 -0.16 0.00 -0.39 0.00 0.00 57.03 55.54 1spy h ASP 75 Cb 0.70 -0.22 -0.02 0.00 0.68 0.00 0.00 39.33 40.47 1spy h ASP 75 CO 0.00 1.59 -0.88 -0.33 -1.61 0.00 0.00 179.24 178.01 1spy h GLU 76 N -0.07 0.04 -0.71 0.28 5.08 -1.35 -3.33 114.58 114.52 1spy h GLU 76 Ca -0.22 -0.06 0.14 0.00 -1.00 0.00 0.00 59.36 58.22 1spy h GLU 76 Cb 1.96 0.02 -0.13 0.00 0.50 0.00 0.00 28.75 31.09 1spy h GLU 76 CO 0.22 1.03 -0.23 0.35 -1.00 0.00 0.00 179.01 179.38 1spy h PHE 77 N -0.90 -0.56 -0.42 4.33 3.57 -0.91 0.55 116.94 122.61 1spy h PHE 77 Ca -0.23 0.07 0.08 0.00 3.53 0.00 0.00 57.97 61.42 1spy h PHE 77 Cb 1.27 0.36 -0.07 0.00 2.79 0.00 0.00 35.95 40.30 1spy h PHE 77 CO 0.16 -0.34 -0.01 -0.07 -2.23 0.00 0.00 178.31 175.82 1spy h LEU 78 N -0.04 -0.20 -0.94 0.59 3.38 -1.72 -0.91 115.31 115.46 1spy h LEU 78 Ca 0.32 0.10 0.14 0.00 0.09 0.00 0.00 57.88 58.54 1spy h LEU 78 Cb 0.55 0.18 -0.09 0.00 0.09 0.00 0.00 40.66 41.39 1spy h LEU 78 CO -0.75 -0.06 0.56 0.58 0.09 0.00 0.00 178.44 178.85 1spy h VAL 79 N 0.09 0.82 -0.28 1.22 2.07 -1.01 -1.56 116.25 117.60 1spy h VAL 79 Ca 0.21 -0.28 -0.05 0.00 0.82 0.00 0.00 66.70 67.40 1spy h VAL 79 Cb 0.30 -0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 29.98 1spy h VAL 79 CO -0.36 0.15 -0.01 0.24 0.02 0.00 0.00 177.57 177.62 1spy h MET 80 N 0.82 0.50 0.37 1.57 2.86 -0.65 -2.67 114.93 117.72 1spy h MET 80 Ca 0.50 -0.16 -0.01 0.00 -2.06 0.00 0.00 59.70 57.96 1spy h MET 80 Cb 0.62 -0.04 -0.00 0.00 0.06 0.00 0.00 31.60 32.23 1spy h MET 80 CO -0.32 0.66 -0.26 0.52 1.06 0.00 0.00 176.91 178.57 1spy h MET 81 N 0.28 -0.58 -0.05 1.72 2.07 -0.46 0.16 114.93 118.07 1spy h MET 81 Ca 0.08 0.04 0.02 0.00 -2.07 0.00 0.00 59.70 57.76 1spy h MET 81 Cb 0.44 0.13 -0.00 0.00 -1.87 0.00 0.00 31.60 30.30 1spy h MET 81 CO 0.02 -0.38 0.48 -0.39 1.07 0.00 0.00 176.91 177.70 1spy h VAL 82 N -0.60 0.03 0.00 -2.22 -1.51 -1.47 0.79 116.25 111.27 1spy h VAL 82 Ca -0.05 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.42 1spy h VAL 82 Cb 0.49 0.54 0.00 0.00 -2.13 0.00 0.00 31.29 30.19 1spy h VAL 82 CO 0.03 0.00 -1.09 -1.14 -1.23 0.00 0.00 177.57 174.13 1spy n ARG 83 N -2.89 0.49 0.00 5.19 3.00 -0.55 -3.91 116.66 117.98 1spy n ARG 83 Ca -0.00 0.04 0.12 0.00 -0.00 0.00 0.00 57.85 58.01 1spy n ARG 83 Cb 0.53 -1.70 0.21 0.00 0.00 0.00 0.00 32.46 31.50 1spy n ARG 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1spy s MET 85 N -2.12 0.09 -0.32 0.00 0.23 -0.82 -5.07 119.30 111.30 1spy s MET 85 Ca 0.29 -0.07 -0.01 0.00 -1.03 0.00 0.00 55.69 54.86 1spy s MET 85 Cb 0.20 0.04 0.11 0.00 -1.53 0.00 0.00 34.83 33.64 1spy s MET 85 CO 0.37 -0.02 0.13 -1.59 -2.03 0.00 0.00 175.02 171.88 1spy s LYS 86 N -0.26 0.60 -0.18 3.16 -2.85 -1.26 -4.76 119.74 114.18 1spy s LYS 86 Ca -0.03 -1.02 -0.04 0.00 -1.00 0.00 0.00 55.97 53.88 1spy s LYS 86 Cb -0.02 -1.72 0.09 0.00 -2.06 0.00 0.00 37.83 34.12 1spy s LYS 86 CO -0.00 -1.03 0.27 -0.51 0.10 0.00 0.00 175.35 174.18 1spy s ASP 87 N 1.61 0.68 0.03 0.03 1.11 -1.26 -5.15 116.67 113.71 1spy s ASP 87 Ca 0.11 0.25 0.06 0.00 0.18 0.00 0.00 52.55 53.15 1spy s ASP 87 Cb -0.18 0.69 -0.02 0.00 1.07 0.00 0.00 42.92 44.48 1spy s ASP 87 CO -0.24 -0.28 -0.18 -0.62 1.18 0.00 0.00 175.17 175.03 1spy s ASP 88 N 2.42 2.10 0.00 0.27 2.15 -1.26 -5.24 116.67 117.11 1spy s ASP 88 Ca 0.05 -0.44 0.00 0.00 0.43 0.00 0.00 52.55 52.59 1spy s ASP 88 Cb -0.14 -0.18 0.00 0.00 -0.30 0.00 0.00 42.92 42.30 1spy s ASP 88 CO -0.11 0.14 0.00 -1.20 -0.17 0.00 0.00 175.17 173.82