#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 3.49 -0.55 7.83 1.47 -1.26 -4.94 116.67 122.71 1spy s ASP 2 Ca 0.00 -3.49 -0.23 0.00 1.18 0.00 0.00 52.55 50.01 1spy s ASP 2 Cb 0.00 -1.16 0.03 0.00 -0.34 0.00 0.00 42.92 41.46 1spy s ASP 2 CO 0.00 -0.13 0.64 0.47 0.68 0.00 0.00 175.17 176.84 1spy n ASP 3 N 2.38 -6.17 -0.60 2.11 8.00 -1.26 -4.47 116.55 116.54 1spy n ASP 3 Ca 0.23 -0.14 0.48 0.00 0.71 0.00 0.00 54.79 56.06 1spy n ASP 3 Cb 0.40 -2.89 0.79 0.00 -0.02 0.00 0.00 41.12 39.40 1spy n ASP 3 CO 0.00 0.00 0.00 0.16 -0.39 0.00 0.00 177.20 176.97 1spy h ILE 4 N 1.46 0.10 0.00 0.53 -0.00 -2.05 1.57 117.51 119.13 1spy h ILE 4 Ca -0.40 -0.00 -0.00 0.00 -0.00 0.00 0.00 64.86 64.46 1spy h ILE 4 Cb 1.27 0.09 -0.00 0.00 -0.00 0.00 0.00 36.82 38.19 1spy h ILE 4 CO 0.26 0.00 -0.01 1.88 -0.00 0.00 0.00 178.15 180.28 1spy h TYR 5 N 0.01 0.00 -0.96 0.16 0.05 -2.01 -2.30 116.97 111.92 1spy h TYR 5 Ca 0.85 0.00 0.18 0.00 0.05 0.00 0.00 58.73 59.81 1spy h TYR 5 Cb 3.33 0.00 -0.09 0.00 1.01 0.00 0.00 36.73 40.98 1spy h TYR 5 CO -0.00 0.01 0.61 0.87 -1.05 0.00 0.00 178.16 178.60 1spy h LYS 6 N 0.00 0.65 0.00 4.88 1.57 0.21 0.54 116.57 124.41 1spy h LYS 6 Ca -0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 1spy h LYS 6 Cb 0.04 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.21 1spy h LYS 6 CO 0.00 0.43 0.00 0.00 -0.57 0.00 0.00 179.45 179.31 1spy h ALA 7 N 1.61 1.00 0.22 3.86 0.00 -1.60 -2.64 119.26 121.72 1spy h ALA 7 Ca 0.52 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.43 1spy h ALA 7 Cb 0.92 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 18.70 1spy h ALA 7 CO -0.28 0.00 -0.19 0.00 0.00 0.00 0.00 179.25 178.78 1spy h ALA 8 N 2.00 -0.41 0.02 0.00 0.00 -0.08 -2.94 119.26 117.85 1spy h ALA 8 Ca 0.00 -0.06 -0.22 0.00 0.00 0.00 0.00 54.91 54.62 1spy h ALA 8 Cb 0.03 0.26 -0.00 0.00 0.00 0.00 0.00 17.79 18.08 1spy h ALA 8 CO 0.00 -0.75 -0.96 0.28 0.00 0.00 0.00 179.25 177.82 1spy h VAL 9 N -0.43 1.45 -1.24 0.00 2.07 -1.62 -3.20 116.25 113.28 1spy h VAL 9 Ca -0.01 -2.58 0.36 0.00 0.82 0.00 0.00 66.70 65.29 1spy h VAL 9 Cb 0.39 2.50 -0.05 0.00 -1.52 0.00 0.00 31.29 32.61 1spy h VAL 9 CO -0.03 0.76 0.91 -0.08 0.02 0.00 0.00 177.57 179.15 1spy h GLU 10 N 0.17 0.00 0.00 1.57 4.22 -1.31 1.52 114.58 120.75 1spy h GLU 10 Ca -0.07 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.37 1spy h GLU 10 Cb 1.60 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.85 1spy h GLU 10 CO 0.16 0.00 -0.35 1.96 -2.18 0.00 0.00 179.01 178.60 1spy h GLN 11 N 0.00 0.00 -7.44 1.92 4.20 -1.51 -3.46 115.11 108.81 1spy h GLN 11 Ca 0.59 0.00 -0.46 0.00 0.06 0.00 0.00 58.65 58.84 1spy h GLN 11 Cb 2.39 0.00 0.12 0.00 0.30 0.00 0.00 27.48 30.29 1spy h GLN 11 CO -0.01 0.00 0.25 -0.51 -0.67 0.00 0.00 178.83 177.90 1spy s LEU 12 N -4.68 2.85 0.20 1.46 1.43 0.52 -5.11 118.68 115.35 1spy s LEU 12 Ca 0.07 -0.10 0.05 0.00 -1.03 0.00 0.00 54.13 53.12 1spy s LEU 12 Cb 0.12 -2.08 -0.05 0.00 0.03 0.00 0.00 46.19 44.21 1spy s LEU 12 CO 0.67 -2.29 -0.08 0.42 0.23 0.00 0.00 176.35 175.30 1spy s THR 13 N -3.50 1.30 0.17 5.49 -4.23 -1.26 -5.02 115.64 108.60 1spy s THR 13 Ca 0.70 -2.09 -0.20 0.00 -1.18 0.00 0.00 61.69 58.92 1spy s THR 13 Cb -0.04 -2.10 0.09 0.00 1.34 0.00 0.00 72.50 71.79 1spy s THR 13 CO 0.48 -0.54 1.62 -0.08 -0.54 0.00 0.00 174.62 175.56 1spy h GLU 14 N 2.59 -0.17 -1.04 3.99 4.81 -1.99 0.24 114.58 123.01 1spy h GLU 14 Ca -0.38 0.01 0.27 0.00 -0.13 0.00 0.00 59.36 59.14 1spy h GLU 14 Cb 1.21 0.04 -0.08 0.00 0.63 0.00 0.00 28.75 30.55 1spy h GLU 14 CO 0.64 -0.11 0.69 1.05 -0.73 0.00 0.00 179.01 180.55 1spy h GLU 15 N -0.18 0.29 -0.20 1.92 4.11 -2.01 0.87 114.58 119.39 1spy h GLU 15 Ca 0.19 -0.02 -0.13 0.00 0.07 0.00 0.00 59.36 59.48 1spy h GLU 15 Cb 0.48 -0.07 0.00 0.00 0.50 0.00 0.00 28.75 29.66 1spy h GLU 15 CO -0.50 0.19 -0.37 1.96 0.07 0.00 0.00 179.01 180.36 1spy h GLN 16 N 0.30 0.60 -0.77 1.06 4.20 -0.95 -3.01 115.11 116.54 1spy h GLN 16 Ca 0.56 -0.38 0.20 0.00 0.06 0.00 0.00 58.65 59.09 1spy h GLN 16 Cb 1.61 0.05 -0.04 0.00 0.30 0.00 0.00 27.48 29.40 1spy h GLN 16 CO -0.22 0.99 0.54 0.87 -0.67 0.00 0.00 178.83 180.35 1spy h LYS 17 N 0.27 0.14 -0.03 1.46 1.57 -0.07 0.30 116.57 120.20 1spy h LYS 17 Ca 0.01 -0.01 -0.25 0.00 -1.87 0.00 0.00 60.65 58.54 1spy h LYS 17 Cb 0.97 -0.03 0.01 0.00 0.08 0.00 0.00 32.23 33.26 1spy h LYS 17 CO 0.08 0.09 -0.95 -0.91 -0.57 0.00 0.00 179.45 177.19 1spy h ASN 18 N 0.14 0.82 0.50 0.86 2.35 -1.37 -2.88 115.58 116.00 1spy h ASN 18 Ca 0.38 -0.62 -0.02 0.00 -0.55 0.00 0.00 56.30 55.48 1spy h ASN 18 Cb 1.28 -0.25 0.00 0.00 0.05 0.00 0.00 38.32 39.41 1spy h ASN 18 CO -0.06 1.42 -0.24 -0.33 -1.65 0.00 0.00 177.43 176.57 1spy h GLU 19 N 0.38 -0.65 -0.93 0.81 5.08 -0.87 -1.65 114.58 116.76 1spy h GLU 19 Ca -0.10 0.04 0.19 0.00 -1.00 0.00 0.00 59.36 58.49 1spy h GLU 19 Cb 1.59 0.15 -0.08 0.00 0.50 0.00 0.00 28.75 30.91 1spy h GLU 19 CO 0.18 -0.35 0.60 0.74 -1.00 0.00 0.00 179.01 179.19 1spy h PHE 20 N -0.95 0.74 -0.34 4.33 0.04 -1.43 0.44 116.94 119.77 1spy h PHE 20 Ca -0.07 0.02 -0.13 0.00 2.80 0.00 0.00 57.97 60.59 1spy h PHE 20 Cb 0.61 -0.23 -0.01 0.00 2.20 0.00 0.00 35.95 38.52 1spy h PHE 20 CO 0.01 0.20 -0.33 -0.22 -0.60 0.00 0.00 178.31 177.37 1spy h LYS 21 N 0.57 0.76 0.00 1.51 3.64 -1.34 -0.14 116.57 121.57 1spy h LYS 21 Ca 0.50 -0.36 0.00 0.00 -1.27 0.00 0.00 60.65 59.52 1spy h LYS 21 Cb 1.01 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.82 1spy h LYS 21 CO -0.24 0.98 0.00 0.00 -2.27 0.00 0.00 179.45 177.92 1spy n ALA 22 N -2.51 1.81 -0.04 5.00 0.00 0.12 -1.97 120.51 122.92 1spy n ALA 22 Ca -0.01 -0.07 -0.04 0.00 0.00 0.00 0.00 53.44 53.32 1spy n ALA 22 Cb 0.49 -1.23 -0.05 0.00 0.00 0.00 0.00 19.45 18.66 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 -1.29 1.82 0.09 0.00 0.00 -0.90 -4.48 120.51 115.74 1spy n ALA 23 Ca 0.07 -0.46 -0.22 0.00 0.00 0.00 0.00 53.44 52.83 1spy n ALA 23 Cb 0.11 0.14 -0.13 0.00 0.00 0.00 0.00 19.45 19.57 1spy n ALA 23 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 1spy h PHE 24 N 0.00 0.93 0.00 0.00 3.57 -0.92 -3.18 116.94 117.34 1spy h PHE 24 Ca -0.20 -0.60 0.00 0.00 3.53 0.00 0.00 57.97 60.70 1spy h PHE 24 Cb 1.42 -0.07 0.00 0.00 2.79 0.00 0.00 35.95 40.09 1spy h PHE 24 CO 0.00 1.44 0.00 -0.44 -2.23 0.00 0.00 178.31 177.09 1spy h ASP 25 N 0.16 0.00 0.00 0.41 5.19 -1.64 -1.57 116.42 118.97 1spy h ASP 25 Ca -0.18 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.23 1spy h ASP 25 Cb 1.87 0.00 0.00 0.00 0.18 0.00 0.00 39.33 41.38 1spy h ASP 25 CO 0.22 0.00 0.00 -0.38 -3.12 0.00 0.00 179.24 175.96 1spy n ILE 26 N -2.82 0.00 -2.16 0.35 5.41 -1.20 -3.01 119.36 115.92 1spy n ILE 26 Ca -0.01 0.00 0.05 0.00 1.00 0.00 0.00 62.75 63.79 1spy n ILE 26 Cb 0.15 -0.56 0.09 0.00 -0.71 0.00 0.00 39.64 38.62 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 0.02 -1.09 1.39 3.01 -0.59 -4.79 117.46 114.48 1spy n PHE 27 Ca 0.16 -0.89 -0.01 0.00 1.01 0.00 0.00 57.45 57.71 1spy n PHE 27 Cb 0.07 -0.19 0.29 0.00 -0.01 0.00 0.00 39.48 39.64 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 -0.12 2.72 -1.55 -4.37 0.31 -1.16 -4.03 118.33 110.13 1spy n VAL 28 Ca 0.11 -1.85 -0.18 0.00 -0.01 0.00 0.00 64.34 62.41 1spy n VAL 28 Cb 0.97 -0.32 -0.09 0.00 -0.91 0.00 0.00 33.84 33.49 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 -0.34 1.41 -0.32 7.52 -0.00 -1.26 -4.21 117.00 119.79 1spy n LEU 29 Ca 0.34 -1.19 0.00 0.00 -0.00 0.00 0.00 56.01 55.16 1spy n LEU 29 Cb 1.21 -1.49 0.00 0.00 -0.00 0.00 0.00 43.42 43.14 1spy n LEU 29 CO 0.32 -2.29 0.00 0.61 -0.00 0.00 0.00 177.39 176.04 1spy n GLY 30 N 6.52 -2.01 0.00 1.47 0.00 -1.26 -5.01 105.19 104.90 1spy n GLY 30 Ca 0.49 -0.92 0.00 0.00 0.00 0.00 0.00 46.02 45.58 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 0.97 0.00 -0.04 4.61 0.00 -1.26 -4.84 120.51 119.96 1spy n ALA 31 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 53.44 53.29 1spy n ALA 31 Cb 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 19.45 19.33 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 0.08 -0.30 0.00 5.08 -1.95 -3.46 114.58 114.02 1spy h GLU 32 Ca 0.00 -0.10 0.02 0.00 -1.00 0.00 0.00 59.36 58.28 1spy h GLU 32 Cb 0.00 0.03 -0.16 0.00 0.50 0.00 0.00 28.75 29.12 1spy h GLU 32 CO 0.00 0.94 -0.17 0.34 -1.00 0.00 0.00 179.01 179.12 1spy s ASP 33 N -6.26 -0.44 -0.10 1.42 2.15 -1.26 -4.98 116.67 107.20 1spy s ASP 33 Ca -0.17 -0.45 -0.00 0.00 0.43 0.00 0.00 52.55 52.36 1spy s ASP 33 Cb -0.01 0.58 0.00 0.00 -0.30 0.00 0.00 42.92 43.19 1spy s ASP 33 CO 0.72 -0.02 0.08 0.61 -0.17 0.00 0.00 175.17 176.38 1spy n GLY 34 N 2.94 0.50 3.27 2.66 0.00 -1.26 -4.93 105.19 108.36 1spy n GLY 34 Ca 0.11 -0.48 -0.16 0.00 0.00 0.00 0.00 46.02 45.49 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 -2.83 1.09 0.00 0.00 -4.36 -0.51 -4.15 121.20 110.44 1spy s ILE 36 Ca 0.15 -2.00 -0.22 0.00 -0.26 0.00 0.00 60.65 58.32 1spy s ILE 36 Cb -0.01 -2.73 -0.05 0.00 1.25 0.00 0.00 42.46 40.92 1spy s ILE 36 CO 0.03 0.00 0.66 -0.55 0.24 0.00 0.00 174.94 175.31 1spy s SER 37 N -3.49 7.05 0.64 4.36 0.15 -1.26 -2.12 113.70 119.03 1spy s SER 37 Ca 0.35 1.25 0.24 0.00 0.70 0.00 0.00 55.95 58.49 1spy s SER 37 Cb 0.08 -2.40 1.27 0.00 -1.71 0.00 0.00 66.02 63.26 1spy s SER 37 CO 0.15 0.05 1.72 0.71 1.20 0.00 0.00 173.24 177.07 1spy h THR 38 N 4.19 0.10 -0.28 6.45 1.35 -1.72 0.35 112.91 123.36 1spy h THR 38 Ca -0.44 0.00 -0.11 0.00 -0.55 0.00 0.00 66.41 65.30 1spy h THR 38 Cb 1.20 0.49 -0.01 0.00 -1.73 0.00 0.00 68.15 68.10 1spy h THR 38 CO 0.71 0.00 -0.30 0.11 -0.25 0.00 0.00 175.52 175.78 1spy h LYS 39 N 0.00 0.58 0.00 4.72 6.56 -1.91 -2.99 116.57 123.53 1spy h LYS 39 Ca 0.09 -0.25 -0.16 0.00 -1.06 0.00 0.00 60.65 59.28 1spy h LYS 39 Cb 1.19 -0.02 -0.02 0.00 -0.57 0.00 0.00 32.23 32.81 1spy h LYS 39 CO -0.00 0.81 -0.84 0.93 -2.06 0.00 0.00 179.45 178.29 1spy h GLU 40 N 0.50 0.00 -1.67 3.15 4.39 -0.68 -3.31 114.58 116.95 1spy h GLU 40 Ca 0.06 0.00 0.51 0.00 0.34 0.00 0.00 59.36 60.27 1spy h GLU 40 Cb 0.77 0.00 -0.10 0.00 -0.10 0.00 0.00 28.75 29.32 1spy h GLU 40 CO 0.06 0.65 1.16 1.25 -1.16 0.00 0.00 179.01 180.97 1spy h LEU 41 N 0.00 0.09 0.00 1.33 6.46 -1.33 -1.41 115.31 120.45 1spy h LEU 41 Ca -0.04 0.06 0.00 0.00 -0.12 0.00 0.00 57.88 57.78 1spy h LEU 41 Cb 1.57 0.06 0.00 0.00 -0.73 0.00 0.00 40.66 41.56 1spy h LEU 41 CO 0.09 -0.09 0.00 0.61 -0.62 0.00 0.00 178.44 178.43 1spy n GLY 42 N -1.76 -2.63 0.50 3.75 0.00 -1.25 -0.58 105.19 103.22 1spy n GLY 42 Ca 0.41 0.13 0.31 0.00 0.00 0.00 0.00 46.02 46.87 1spy n GLY 42 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1spy h LYS 43 N 0.00 0.00 -0.13 1.61 6.56 -1.53 0.48 116.57 123.56 1spy h LYS 43 Ca 0.00 0.00 -0.16 0.00 -1.06 0.00 0.00 60.65 59.43 1spy h LYS 43 Cb 0.00 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 31.65 1spy h LYS 43 CO 0.00 0.00 -0.59 0.28 -2.06 0.00 0.00 179.45 177.08 1spy h VAL 44 N 0.00 1.35 0.02 0.50 2.07 -1.00 -2.40 116.25 116.79 1spy h VAL 44 Ca 0.48 -1.89 -0.07 0.00 0.82 0.00 0.00 66.70 66.04 1spy h VAL 44 Cb 2.02 1.89 0.01 0.00 -1.52 0.00 0.00 31.29 33.68 1spy h VAL 44 CO -0.01 0.57 -0.27 0.24 0.02 0.00 0.00 177.57 178.13 1spy h MET 45 N 0.31 0.15 0.00 1.57 2.86 0.24 -3.17 114.93 116.90 1spy h MET 45 Ca -0.00 -0.19 0.00 0.00 -2.06 0.00 0.00 59.70 57.45 1spy h MET 45 Cb 1.11 0.06 0.00 0.00 0.06 0.00 0.00 31.60 32.83 1spy h MET 45 CO 0.10 0.97 0.00 2.89 1.06 0.00 0.00 176.91 181.93 1spy n ARG 46 N -4.49 0.14 0.08 1.72 -4.01 0.70 -1.30 116.66 109.51 1spy n ARG 46 Ca -0.10 0.19 -0.21 0.00 -1.04 0.00 0.00 57.85 56.69 1spy n ARG 46 Cb 0.53 -1.50 -0.12 0.00 -3.04 0.00 0.00 32.46 28.34 1spy n ARG 46 CO 0.00 0.00 0.00 0.52 -3.04 0.00 0.00 177.63 175.11 1spy h MET 47 N 0.00 0.62 0.00 2.89 2.86 -1.39 -3.31 114.93 116.59 1spy h MET 47 Ca 0.00 -0.77 -0.21 0.00 -2.06 0.00 0.00 59.70 56.66 1spy h MET 47 Cb 0.15 0.24 -0.03 0.00 0.06 0.00 0.00 31.60 32.01 1spy h MET 47 CO 0.00 1.34 -1.30 -0.07 1.06 0.00 0.00 176.91 177.94 1spy h LEU 48 N 0.30 0.00 0.00 1.22 3.38 -1.61 -3.47 115.31 115.13 1spy h LEU 48 Ca -0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.81 1spy h LEU 48 Cb 1.83 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.58 1spy h LEU 48 CO 0.22 0.79 0.00 0.61 0.09 0.00 0.00 178.44 180.15 1spy n GLY 49 N 1.42 0.63 3.73 0.83 0.00 -1.09 -5.12 105.19 105.57 1spy n GLY 49 Ca -0.08 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.54 1spy n GLY 49 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1spy s GLN 50 N 0.00 4.45 -0.41 1.61 -1.52 -0.42 -4.89 119.66 118.49 1spy s GLN 50 Ca 0.00 0.95 0.09 0.00 -1.95 0.00 0.00 55.36 54.45 1spy s GLN 50 Cb 0.00 -3.42 0.28 0.00 -0.22 0.00 0.00 33.01 29.65 1spy s GLN 50 CO 0.00 0.12 0.69 0.27 -0.25 0.00 0.00 175.29 176.12 1spy n ASN 51 N 3.51 -0.39 -3.59 5.90 6.94 -1.26 -0.21 115.26 126.15 1spy n ASN 51 Ca -0.01 -2.96 -0.28 0.00 -0.02 0.00 0.00 54.58 51.30 1spy n ASN 51 Cb 0.51 0.00 0.22 0.00 -2.36 0.00 0.00 39.78 38.16 1spy n ASN 51 CO 0.00 0.00 0.00 -0.81 -1.03 0.00 0.00 177.26 175.42 1spy n PRO 52 N 1.07 -2.48 -3.06 -0.53 -0.04 -1.26 -5.04 135.00 123.66 1spy n PRO 52 Ca 0.19 -1.75 -0.28 0.00 -0.04 0.00 0.00 63.50 61.61 1spy n PRO 52 Cb 0.59 -1.47 -0.02 0.00 -0.04 0.00 0.00 33.50 32.56 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 -3.15 4.93 -0.06 0.52 -4.23 -1.26 -4.97 115.64 107.43 1spy s THR 53 Ca 0.69 0.22 -0.25 0.00 -1.18 0.00 0.00 61.69 61.16 1spy s THR 53 Cb -0.05 -3.77 -0.20 0.00 1.34 0.00 0.00 72.50 69.82 1spy s THR 53 CO 0.51 -0.50 1.00 1.55 -0.54 0.00 0.00 174.62 176.64 1spy h PRO 54 N 1.20 -0.07 -1.11 3.99 0.13 -1.97 0.10 132.00 134.27 1spy h PRO 54 Ca -0.48 0.00 0.32 0.00 -0.87 0.00 0.00 66.00 64.98 1spy h PRO 54 Cb 1.19 0.02 -0.05 0.00 0.13 0.00 0.00 31.00 32.29 1spy h PRO 54 CO 0.64 0.52 0.80 0.93 -0.23 0.00 0.00 178.00 180.65 1spy h GLU 55 N -0.74 0.01 0.01 0.86 5.08 -2.00 0.13 114.58 117.92 1spy h GLU 55 Ca -0.01 -0.00 -0.25 0.00 -1.00 0.00 0.00 59.36 58.10 1spy h GLU 55 Cb 0.62 -0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.83 1spy h GLU 55 CO 0.01 0.01 -1.36 0.39 -1.00 0.00 0.00 179.01 177.06 1spy n GLU 56 N -4.21 0.58 -0.00 2.33 1.02 -1.20 -3.97 120.64 115.18 1spy n GLU 56 Ca 0.24 0.55 0.22 0.00 -0.02 0.00 0.00 57.16 58.14 1spy n GLU 56 Cb 1.17 -1.73 0.72 0.00 -0.02 0.00 0.00 31.44 31.57 1spy n GLU 56 CO 0.00 0.00 0.00 1.25 1.18 0.00 0.00 177.13 179.56 1spy h LEU 57 N -0.95 0.00 -0.95 -4.62 6.46 -0.06 0.22 115.31 115.42 1spy h LEU 57 Ca -0.37 0.00 -0.11 0.00 -0.12 0.00 0.00 57.88 57.28 1spy h LEU 57 Cb 1.36 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 41.27 1spy h LEU 57 CO -0.21 0.00 -0.44 1.56 -0.62 0.00 0.00 178.44 178.74 1spy h GLN 58 N 0.00 0.19 0.00 1.25 1.08 -0.93 -2.42 115.11 114.28 1spy h GLN 58 Ca 0.27 -0.09 -0.01 0.00 -1.45 0.00 0.00 58.65 57.37 1spy h GLN 58 Cb 1.15 0.00 -0.00 0.00 -0.05 0.00 0.00 27.48 28.58 1spy h GLN 58 CO -0.00 0.59 -0.03 0.93 -0.95 0.00 0.00 178.83 179.37 1spy h GLU 59 N 0.15 0.00 0.06 1.46 4.39 -0.68 -2.69 114.58 117.27 1spy h GLU 59 Ca 0.01 0.00 -0.34 0.00 0.34 0.00 0.00 59.36 59.37 1spy h GLU 59 Cb 0.84 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.45 1spy h GLU 59 CO 0.07 0.03 -1.94 -1.33 -1.16 0.00 0.00 179.01 174.67 1spy n MET 60 N -3.16 0.70 -0.03 2.33 2.81 -0.97 -3.69 117.12 115.11 1spy n MET 60 Ca -0.00 0.25 -0.12 0.00 -1.81 0.00 0.00 57.70 56.02 1spy n MET 60 Cb 0.26 -1.72 -0.06 0.00 -0.71 0.00 0.00 33.22 30.99 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 0.04 1.22 0.00 2.02 2.04 -1.28 0.25 117.51 121.79 1spy h ILE 61 Ca -0.39 -0.68 0.00 0.00 1.00 0.00 0.00 64.86 64.79 1spy h ILE 61 Cb 2.03 1.44 0.00 0.00 -0.74 0.00 0.00 36.82 39.55 1spy h ILE 61 CO 0.07 0.20 0.00 -0.90 0.00 0.00 0.00 178.15 177.52 1spy n ASP 62 N -4.83 0.00 -0.06 1.72 5.68 -1.03 0.29 116.55 118.31 1spy n ASP 62 Ca -0.06 0.38 -0.03 0.00 -0.50 0.00 0.00 54.79 54.59 1spy n ASP 62 Cb 0.17 -0.44 -0.14 0.00 -1.14 0.00 0.00 41.12 39.57 1spy n ASP 62 CO 0.00 0.00 0.00 1.21 -1.33 0.00 0.00 177.20 177.08 1spy n GLU 63 N -1.44 0.99 -0.12 0.11 2.13 -0.85 -4.60 120.64 116.86 1spy n GLU 63 Ca 0.04 -0.06 -0.18 0.00 0.66 0.00 0.00 57.16 57.63 1spy n GLU 63 Cb 0.15 -1.44 -0.12 0.00 0.27 0.00 0.00 31.44 30.29 1spy n GLU 63 CO 0.00 0.00 0.00 1.55 -0.41 0.00 0.00 177.13 178.27 1spy n VAL 64 N -2.49 1.51 -1.48 6.31 3.14 0.82 -4.88 118.33 121.26 1spy n VAL 64 Ca -0.21 -0.59 -0.30 0.00 -2.96 0.00 0.00 64.34 60.28 1spy n VAL 64 Cb 0.89 -1.39 -0.19 0.00 -1.06 0.00 0.00 33.84 32.08 1spy n VAL 64 CO 0.00 0.00 0.00 -0.90 -6.46 0.00 0.00 176.83 169.47 1spy n ASP 65 N -3.25 -0.69 -0.31 6.55 5.75 0.14 -4.73 116.55 120.02 1spy n ASP 65 Ca -0.44 -0.22 -0.07 0.00 -0.01 0.00 0.00 54.79 54.04 1spy n ASP 65 Cb 1.00 -0.69 -0.04 0.00 -1.03 0.00 0.00 41.12 40.36 1spy n ASP 65 CO 0.00 0.00 0.00 -0.33 -0.11 0.00 0.00 177.20 176.76 1spy h GLU 66 N 11.27 -0.11 0.00 0.11 5.08 -1.89 -2.88 114.58 126.16 1spy h GLU 66 Ca 0.00 0.01 -0.09 0.00 -1.00 0.00 0.00 59.36 58.28 1spy h GLU 66 Cb 1.19 0.03 -0.01 0.00 0.50 0.00 0.00 28.75 30.45 1spy h GLU 66 CO 1.50 -0.07 -0.49 -0.44 -1.00 0.00 0.00 179.01 178.50 1spy h ASP 67 N -0.12 0.02 0.00 1.42 3.32 -1.93 -3.49 116.42 115.65 1spy h ASP 67 Ca 0.21 -0.82 0.00 0.00 0.02 0.00 0.00 57.03 56.44 1spy h ASP 67 Cb 0.53 -0.01 0.00 0.00 0.22 0.00 0.00 39.33 40.08 1spy h ASP 67 CO -0.83 1.20 0.00 0.61 -1.72 0.00 0.00 179.24 178.49 1spy n GLY 68 N 1.55 1.46 1.50 2.75 0.00 -1.09 -4.99 105.19 106.37 1spy n GLY 68 Ca -0.18 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.74 1spy n GLY 68 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1spy n SER 69 N 0.00 3.45 -3.58 1.61 3.41 -1.26 -4.82 113.62 112.43 1spy n SER 69 Ca 0.00 -2.65 -0.27 0.00 -0.26 0.00 0.00 58.87 55.69 1spy n SER 69 Cb 0.00 -0.66 0.00 0.00 -0.26 0.00 0.00 64.21 63.30 1spy n SER 69 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1spy n GLY 70 N -0.12 -0.49 2.76 5.00 0.00 -1.26 -4.94 105.19 106.15 1spy n GLY 70 Ca 0.24 0.12 -0.16 0.00 0.00 0.00 0.00 46.02 46.22 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 -3.09 -0.01 0.20 2.61 -4.23 -1.26 -1.79 115.64 108.07 1spy s THR 71 Ca 0.50 0.23 0.07 0.00 -1.18 0.00 0.00 61.69 61.31 1spy s THR 71 Cb -0.26 -0.14 -0.04 0.00 1.34 0.00 0.00 72.50 73.40 1spy s THR 71 CO 0.62 0.12 0.11 0.68 -0.54 0.00 0.00 174.62 175.61 1spy s VAL 72 N 1.27 4.21 0.44 2.29 -7.23 -0.90 -4.88 120.40 115.60 1spy s VAL 72 Ca -0.06 -1.33 0.03 0.00 -1.81 0.00 0.00 61.98 58.80 1spy s VAL 72 Cb -0.13 -3.19 0.03 0.00 0.56 0.00 0.00 36.38 33.64 1spy s VAL 72 CO -0.03 -0.20 0.21 0.47 -0.31 0.00 0.00 175.10 175.24 1spy n ASP 73 N -0.59 2.72 0.00 4.85 9.92 -1.26 -1.42 116.55 130.77 1spy n ASP 73 Ca -0.08 -2.67 0.05 0.00 -0.53 0.00 0.00 54.79 51.56 1spy n ASP 73 Cb 0.56 0.09 0.24 0.00 -0.64 0.00 0.00 41.12 41.38 1spy n ASP 73 CO 0.00 0.00 0.00 0.33 0.13 0.00 0.00 177.20 177.66 1spy n PHE 74 N -1.37 0.00 0.04 1.24 7.35 -1.24 -1.45 117.46 122.03 1spy n PHE 74 Ca -0.08 0.00 -0.21 0.00 -0.76 0.00 0.00 57.45 56.41 1spy n PHE 74 Cb 0.52 -0.46 -0.14 0.00 0.35 0.00 0.00 39.48 39.74 1spy n PHE 74 CO 0.00 0.00 0.00 0.22 -0.76 0.00 0.00 176.76 176.22 1spy h ASP 75 N 0.00 0.47 0.00 -2.13 1.82 -1.93 -3.33 116.42 111.33 1spy h ASP 75 Ca 0.00 -0.82 -0.21 0.00 -0.39 0.00 0.00 57.03 55.61 1spy h ASP 75 Cb 0.18 -0.15 -0.03 0.00 0.68 0.00 0.00 39.33 40.00 1spy h ASP 75 CO 0.00 1.71 -1.13 -0.33 -1.61 0.00 0.00 179.24 177.88 1spy h GLU 76 N 0.08 0.00 -1.10 0.28 5.08 -1.87 -3.25 114.58 113.81 1spy h GLU 76 Ca -0.35 -0.01 0.31 0.00 -1.00 0.00 0.00 59.36 58.31 1spy h GLU 76 Cb 2.06 0.00 -0.06 0.00 0.50 0.00 0.00 28.75 31.25 1spy h GLU 76 CO 0.14 1.00 0.77 0.35 -1.00 0.00 0.00 179.01 180.27 1spy h PHE 77 N -0.99 0.21 0.01 4.33 3.57 -1.47 0.31 116.94 122.91 1spy h PHE 77 Ca -0.31 0.01 -0.20 0.00 3.53 0.00 0.00 57.97 61.00 1spy h PHE 77 Cb 1.28 -0.06 0.02 0.00 2.79 0.00 0.00 35.95 39.97 1spy h PHE 77 CO 0.12 0.02 -0.78 1.25 -2.23 0.00 0.00 178.31 176.68 1spy h LEU 78 N 0.12 0.67 -0.76 0.59 5.85 -1.70 -3.08 115.31 117.01 1spy h LEU 78 Ca 0.56 -0.76 -0.12 0.00 0.84 0.00 0.00 57.88 58.39 1spy h LEU 78 Cb 1.96 -0.21 -0.01 0.00 0.37 0.00 0.00 40.66 42.77 1spy h LEU 78 CO -0.10 1.35 -0.37 0.58 -0.34 0.00 0.00 178.44 179.55 1spy h VAL 79 N 0.07 1.30 0.00 1.05 2.07 -0.74 -2.64 116.25 117.36 1spy h VAL 79 Ca -0.10 -1.51 -0.03 0.00 0.82 0.00 0.00 66.70 65.88 1spy h VAL 79 Cb 1.48 1.53 -0.00 0.00 -1.52 0.00 0.00 31.29 32.77 1spy h VAL 79 CO 0.15 0.47 -0.13 0.24 0.02 0.00 0.00 177.57 178.32 1spy h MET 80 N 0.43 0.00 -0.12 1.57 2.86 -0.59 -2.32 114.93 116.76 1spy h MET 80 Ca 0.04 0.00 -0.11 0.00 -2.06 0.00 0.00 59.70 57.57 1spy h MET 80 Cb 0.85 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.51 1spy h MET 80 CO 0.07 0.13 -0.35 0.52 1.06 0.00 0.00 176.91 178.35 1spy h MET 81 N 0.00 0.45 0.00 1.72 2.07 -1.37 -2.93 114.93 114.86 1spy h MET 81 Ca -0.00 -0.32 0.00 0.00 -2.07 0.00 0.00 59.70 57.31 1spy h MET 81 Cb 0.34 0.05 0.00 0.00 -1.87 0.00 0.00 31.60 30.12 1spy h MET 81 CO 0.02 0.94 0.00 -0.39 1.07 0.00 0.00 176.91 178.55 1spy h VAL 82 N 0.03 0.00 -0.01 -2.22 -1.51 -1.45 -2.38 116.25 108.71 1spy h VAL 82 Ca -0.01 -0.33 0.00 0.00 -1.23 0.00 0.00 66.70 65.13 1spy h VAL 82 Cb 0.96 1.15 0.00 0.00 -2.13 0.00 0.00 31.29 31.28 1spy h VAL 82 CO 0.07 0.00 -0.23 -1.14 -1.23 0.00 0.00 177.57 175.05 1spy n ARG 83 N -2.41 0.94 -0.46 5.19 0.63 -0.90 -3.84 116.66 115.81 1spy n ARG 83 Ca 0.02 -0.56 0.05 0.00 -0.92 0.00 0.00 57.85 56.45 1spy n ARG 83 Cb 0.28 -1.49 0.20 0.00 0.45 0.00 0.00 32.46 31.90 1spy n ARG 83 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1spy s MET 85 N -3.03 4.02 0.00 0.00 -1.94 -1.24 -5.01 119.30 112.10 1spy s MET 85 Ca 0.39 -0.29 0.00 0.00 -1.71 0.00 0.00 55.69 54.08 1spy s MET 85 Cb 0.35 -3.57 0.00 0.00 2.01 0.00 0.00 34.83 33.62 1spy s MET 85 CO 0.02 -0.02 0.00 1.63 -0.01 0.00 0.00 175.02 176.64 1spy n LYS 86 N 4.55 0.00 0.00 2.03 5.02 -1.26 -4.71 118.16 123.78 1spy n LYS 86 Ca -0.15 0.01 0.11 0.00 -2.02 0.00 0.00 58.31 56.27 1spy n LYS 86 Cb 0.52 -0.29 0.02 0.00 -0.02 0.00 0.00 35.03 35.26 1spy n LYS 86 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1spy n ASP 87 N -1.03 1.86 -1.54 4.39 2.03 -1.26 -5.08 116.55 115.92 1spy n ASP 87 Ca 0.00 -1.42 0.10 0.00 0.52 0.00 0.00 54.79 54.00 1spy n ASP 87 Cb 0.00 0.49 -0.06 0.00 -0.72 0.00 0.00 41.12 40.83 1spy n ASP 87 CO 0.00 0.00 0.00 -0.67 -1.92 0.00 0.00 177.20 174.61 1spy n ASP 88 N -0.20 -8.28 -0.47 1.67 -0.08 -1.26 -5.32 116.55 102.60 1spy n ASP 88 Ca 0.09 1.68 0.06 0.00 -1.51 0.00 0.00 54.79 55.11 1spy n ASP 88 Cb 0.45 -5.16 0.05 0.00 2.34 0.00 0.00 41.12 38.79 1spy n ASP 88 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08