#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 5.44 0.00 6.12 -1.08 -1.26 -5.06 116.67 120.83 1spy s ASP 2 Ca 0.00 -0.34 0.00 0.00 -0.52 0.00 0.00 52.55 51.69 1spy s ASP 2 Cb 0.00 -0.60 0.00 0.00 -1.46 0.00 0.00 42.92 40.86 1spy s ASP 2 CO 0.00 -0.97 0.00 -0.67 0.52 0.00 0.00 175.17 174.05 1spy n ASP 3 N -2.07 0.00 0.01 -0.34 -0.08 -1.26 -5.01 116.55 107.79 1spy n ASP 3 Ca 0.09 0.00 0.03 0.00 -1.51 0.00 0.00 54.79 53.40 1spy n ASP 3 Cb 0.60 0.00 -0.11 0.00 2.34 0.00 0.00 41.12 43.94 1spy n ASP 3 CO 0.00 0.00 0.00 2.30 0.12 0.00 0.00 177.20 179.62 1spy n ILE 4 N 0.52 0.78 0.09 5.18 -5.35 -1.26 -4.18 119.36 115.14 1spy n ILE 4 Ca 0.00 -0.64 -0.06 0.00 -0.27 0.00 0.00 62.75 61.78 1spy n ILE 4 Cb 0.00 -0.40 0.09 0.00 -1.74 0.00 0.00 39.64 37.59 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 0.27 -1.62 4.28 0.05 -1.98 -3.13 116.97 114.85 1spy h TYR 5 Ca -0.16 -0.12 0.47 0.00 0.05 0.00 0.00 58.73 58.97 1spy h TYR 5 Cb 1.45 -0.04 -0.08 0.00 1.01 0.00 0.00 36.73 39.07 1spy h TYR 5 CO 0.00 0.82 1.15 1.57 -1.05 0.00 0.00 178.16 180.64 1spy h LYS 6 N 0.14 0.02 0.00 4.88 2.10 -1.96 1.99 116.57 123.74 1spy h LYS 6 Ca -0.02 -0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.63 1spy h LYS 6 Cb 1.21 -0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.53 1spy h LYS 6 CO 0.10 0.01 0.00 0.00 -2.00 0.00 0.00 179.45 177.57 1spy n ALA 7 N -2.81 1.23 0.09 0.07 0.00 -1.18 -1.98 120.51 115.92 1spy n ALA 7 Ca 0.37 0.12 -0.22 0.00 0.00 0.00 0.00 53.44 53.71 1spy n ALA 7 Cb 1.67 -1.27 -0.13 0.00 0.00 0.00 0.00 19.45 19.72 1spy n ALA 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1spy h ALA 8 N 2.10 0.02 0.23 0.00 0.00 0.30 -3.19 119.26 118.71 1spy h ALA 8 Ca 0.00 -0.77 -0.01 0.00 0.00 0.00 0.00 54.91 54.13 1spy h ALA 8 Cb 0.10 0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1spy h ALA 8 CO 0.00 0.70 -0.11 0.28 0.00 0.00 0.00 179.25 180.12 1spy h VAL 9 N 0.28 0.82 -0.03 0.00 2.07 -1.52 -1.99 116.25 115.88 1spy h VAL 9 Ca -0.18 -0.25 0.01 0.00 0.82 0.00 0.00 66.70 67.10 1spy h VAL 9 Cb 1.90 0.96 -0.00 0.00 -1.52 0.00 0.00 31.29 32.63 1spy h VAL 9 CO 0.23 0.06 0.20 1.05 0.02 0.00 0.00 177.57 179.13 1spy h GLU 10 N -0.43 0.00 0.00 1.57 -0.00 -1.67 0.29 114.58 114.33 1spy h GLU 10 Ca -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.33 1spy h GLU 10 Cb 0.33 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.08 1spy h GLU 10 CO 0.05 0.00 0.00 1.96 -0.00 0.00 0.00 179.01 181.02 1spy h GLN 11 N 0.00 0.00 -7.24 1.06 4.20 -1.34 -3.45 115.11 108.34 1spy h GLN 11 Ca 0.01 0.00 -0.50 0.00 0.06 0.00 0.00 58.65 58.22 1spy h GLN 11 Cb 0.42 0.00 0.05 0.00 0.30 0.00 0.00 27.48 28.26 1spy h GLN 11 CO -0.00 0.00 0.33 -0.51 -0.67 0.00 0.00 178.83 177.98 1spy s LEU 12 N -6.09 3.34 0.09 1.46 1.43 0.10 -5.08 118.68 113.94 1spy s LEU 12 Ca 0.06 1.28 0.06 0.00 -1.03 0.00 0.00 54.13 54.50 1spy s LEU 12 Cb 0.06 -4.30 -0.04 0.00 0.03 0.00 0.00 46.19 41.95 1spy s LEU 12 CO 0.63 -0.79 -0.08 0.42 0.23 0.00 0.00 176.35 176.77 1spy s THR 13 N -3.05 3.52 0.15 5.49 -4.23 -1.26 -4.93 115.64 111.32 1spy s THR 13 Ca 0.53 -1.18 -0.30 0.00 -1.18 0.00 0.00 61.69 59.56 1spy s THR 13 Cb -0.11 -2.65 -0.05 0.00 1.34 0.00 0.00 72.50 71.03 1spy s THR 13 CO 0.51 0.13 1.55 -0.33 -0.54 0.00 0.00 174.62 175.95 1spy h GLU 14 N 3.63 -0.27 -0.96 3.99 5.08 -1.97 0.70 114.58 124.77 1spy h GLU 14 Ca -0.49 0.02 0.26 0.00 -1.00 0.00 0.00 59.36 58.16 1spy h GLU 14 Cb 1.17 0.06 -0.13 0.00 0.50 0.00 0.00 28.75 30.34 1spy h GLU 14 CO 0.54 -0.18 0.49 0.93 -1.00 0.00 0.00 179.01 179.78 1spy h GLU 15 N -0.28 0.39 -0.01 2.33 3.07 -2.00 0.61 114.58 118.69 1spy h GLU 15 Ca 0.12 -0.02 -0.01 0.00 -0.50 0.00 0.00 59.36 58.95 1spy h GLU 15 Cb 0.56 -0.09 0.00 0.00 -0.84 0.00 0.00 28.75 28.38 1spy h GLU 15 CO -0.68 0.26 -0.03 1.96 -1.40 0.00 0.00 179.01 179.12 1spy h GLN 16 N 0.40 0.03 -0.67 2.33 4.20 -0.66 -3.26 115.11 117.48 1spy h GLN 16 Ca 0.64 -0.03 0.14 0.00 0.06 0.00 0.00 58.65 59.46 1spy h GLN 16 Cb 1.31 0.01 -0.10 0.00 0.30 0.00 0.00 27.48 29.00 1spy h GLN 16 CO -0.56 0.71 0.13 -0.22 -0.67 0.00 0.00 178.83 178.23 1spy h LYS 17 N -0.64 0.24 -0.86 1.46 1.63 0.17 0.48 116.57 119.05 1spy h LYS 17 Ca -0.00 -0.01 0.19 0.00 -0.85 0.00 0.00 60.65 59.97 1spy h LYS 17 Cb 0.72 -0.05 -0.11 0.00 -0.60 0.00 0.00 32.23 32.18 1spy h LYS 17 CO 0.01 0.16 0.38 -0.91 -3.45 0.00 0.00 179.45 175.64 1spy h ASN 18 N 0.25 0.35 -1.00 4.20 2.35 -1.00 0.24 115.58 120.97 1spy h ASN 18 Ca 0.36 0.13 0.13 0.00 -0.55 0.00 0.00 56.30 56.38 1spy h ASN 18 Cb 0.58 0.10 -0.09 0.00 0.05 0.00 0.00 38.32 38.96 1spy h ASN 18 CO -0.47 0.06 0.63 -0.33 -1.65 0.00 0.00 177.43 175.67 1spy h GLU 19 N 0.45 0.92 -0.19 0.81 5.08 -0.94 -1.25 114.58 119.46 1spy h GLU 19 Ca 0.51 -0.06 -0.20 0.00 -1.00 0.00 0.00 59.36 58.62 1spy h GLU 19 Cb 0.90 -0.21 0.01 0.00 0.50 0.00 0.00 28.75 29.95 1spy h GLU 19 CO -0.47 0.61 -0.66 0.74 -1.00 0.00 0.00 179.01 178.22 1spy h PHE 20 N 0.95 1.03 -0.95 4.33 0.04 -0.54 -2.98 116.94 118.83 1spy h PHE 20 Ca 0.51 -0.43 0.12 0.00 2.80 0.00 0.00 57.97 60.97 1spy h PHE 20 Cb 0.56 -0.17 -0.08 0.00 2.20 0.00 0.00 35.95 38.47 1spy h PHE 20 CO -0.00 1.25 0.60 -0.22 -0.60 0.00 0.00 178.31 179.34 1spy h LYS 21 N 0.52 0.87 0.00 1.51 3.64 -0.22 0.62 116.57 123.51 1spy h LYS 21 Ca -0.03 -0.05 0.00 0.00 -1.27 0.00 0.00 60.65 59.30 1spy h LYS 21 Cb 1.29 -0.20 0.00 0.00 -0.41 0.00 0.00 32.23 32.91 1spy h LYS 21 CO 0.14 0.58 0.00 0.00 -2.27 0.00 0.00 179.45 177.90 1spy n ALA 22 N -2.38 2.30 0.42 5.00 0.00 -0.77 -1.96 120.51 123.12 1spy n ALA 22 Ca 0.17 -0.12 0.05 0.00 0.00 0.00 0.00 53.44 53.55 1spy n ALA 22 Cb 0.37 -1.44 -0.00 0.00 0.00 0.00 0.00 19.45 18.37 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 -1.36 2.81 -0.05 0.00 0.00 0.18 -4.56 120.51 117.53 1spy n ALA 23 Ca 0.11 -0.42 -0.08 0.00 0.00 0.00 0.00 53.44 53.05 1spy n ALA 23 Cb 0.25 -0.33 -0.04 0.00 0.00 0.00 0.00 19.45 19.33 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 -0.31 0.00 0.26 0.00 -0.00 0.11 -4.51 117.46 113.00 1spy n PHE 24 Ca 0.04 0.00 0.03 0.00 -0.00 0.00 0.00 57.45 57.52 1spy n PHE 24 Cb 0.19 -0.38 0.16 0.00 -0.00 0.00 0.00 39.48 39.45 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 -2.91 0.00 -0.51 -2.13 -0.08 -0.83 -2.06 116.55 108.03 1spy n ASP 25 Ca -0.18 0.43 0.02 0.00 -1.51 0.00 0.00 54.79 53.54 1spy n ASP 25 Cb 0.68 -0.45 0.07 0.00 2.34 0.00 0.00 41.12 43.75 1spy n ASP 25 CO 0.00 0.00 0.00 -0.38 0.12 0.00 0.00 177.20 176.94 1spy n ILE 26 N -1.45 0.35 -2.28 5.18 5.41 -1.26 -3.68 119.36 121.63 1spy n ILE 26 Ca 0.02 -0.22 -0.02 0.00 1.00 0.00 0.00 62.75 63.54 1spy n ILE 26 Cb 0.08 -0.20 -0.02 0.00 -0.71 0.00 0.00 39.64 38.79 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 0.01 -0.03 -0.34 1.39 3.72 -0.87 -4.89 117.46 116.45 1spy n PHE 27 Ca 0.05 -0.59 -0.02 0.00 -0.05 0.00 0.00 57.45 56.83 1spy n PHE 27 Cb 0.28 0.21 0.22 0.00 -0.94 0.00 0.00 39.48 39.25 1spy n PHE 27 CO 0.00 0.00 0.00 0.28 -0.05 0.00 0.00 176.76 176.99 1spy n VAL 28 N 0.16 2.05 -1.55 -4.37 0.31 -1.24 -4.26 118.33 109.44 1spy n VAL 28 Ca -0.11 -1.05 -0.32 0.00 -0.01 0.00 0.00 64.34 62.85 1spy n VAL 28 Cb 0.92 -0.45 -0.04 0.00 -0.91 0.00 0.00 33.84 33.35 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 0.08 2.09 -1.17 7.52 -0.00 -1.26 -4.06 117.00 120.20 1spy n LEU 29 Ca 0.26 -0.64 0.00 0.00 -0.00 0.00 0.00 56.01 55.62 1spy n LEU 29 Cb 1.02 -1.56 0.00 0.00 -0.00 0.00 0.00 43.42 42.88 1spy n LEU 29 CO 0.28 -1.72 0.00 0.61 -0.00 0.00 0.00 177.39 176.57 1spy n GLY 30 N 6.16 -2.74 0.00 1.47 0.00 -1.26 -5.00 105.19 103.82 1spy n GLY 30 Ca 0.40 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.91 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 0.08 0.00 -0.10 4.61 0.00 -1.26 -4.95 120.51 118.89 1spy n ALA 31 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.22 1spy n ALA 31 Cb 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.38 1spy n ALA 31 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1spy n GLU 32 N 0.00 0.43 -3.12 0.00 2.13 -1.26 -4.96 120.64 113.86 1spy n GLU 32 Ca 0.00 0.19 -0.05 0.00 0.66 0.00 0.00 57.16 57.96 1spy n GLU 32 Cb 0.00 -1.23 -0.02 0.00 0.27 0.00 0.00 31.44 30.46 1spy n GLU 32 CO 0.00 0.00 0.00 0.34 -0.41 0.00 0.00 177.13 177.06 1spy s ASP 33 N -6.80 -0.89 -1.11 4.31 -1.08 -1.26 -4.97 116.67 104.88 1spy s ASP 33 Ca -0.28 -1.31 -0.04 0.00 -0.52 0.00 0.00 52.55 50.39 1spy s ASP 33 Cb 0.11 1.58 -0.04 0.00 -1.46 0.00 0.00 42.92 43.10 1spy s ASP 33 CO 0.36 -0.15 0.94 0.61 0.52 0.00 0.00 175.17 177.45 1spy n GLY 34 N 3.89 -0.88 3.22 2.66 0.00 -1.26 -4.85 105.19 107.96 1spy n GLY 34 Ca 0.14 0.42 -0.26 0.00 0.00 0.00 0.00 46.02 46.31 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 -0.55 2.90 -0.04 0.00 -4.36 -0.69 -4.32 121.20 114.14 1spy s ILE 36 Ca 0.08 -1.95 -0.30 0.00 -0.26 0.00 0.00 60.65 58.22 1spy s ILE 36 Cb -0.08 -2.80 -0.04 0.00 1.25 0.00 0.00 42.46 40.79 1spy s ILE 36 CO -0.00 -0.26 1.25 -0.55 0.24 0.00 0.00 174.94 175.62 1spy s SER 37 N -3.71 7.00 0.63 4.36 0.15 -1.26 -2.01 113.70 118.86 1spy s SER 37 Ca 0.34 1.89 0.22 0.00 0.70 0.00 0.00 55.95 59.11 1spy s SER 37 Cb -0.03 -2.56 1.08 0.00 -1.71 0.00 0.00 66.02 62.81 1spy s SER 37 CO 0.20 -0.62 1.59 0.71 1.20 0.00 0.00 173.24 176.32 1spy h THR 38 N 4.98 0.10 0.00 6.45 1.35 -1.23 1.41 112.91 125.96 1spy h THR 38 Ca -0.35 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.51 1spy h THR 38 Cb 1.17 0.37 0.00 0.00 -1.73 0.00 0.00 68.15 67.96 1spy h THR 38 CO 0.89 0.00 -0.28 0.29 -0.25 0.00 0.00 175.52 176.16 1spy n LYS 39 N -3.08 0.27 -0.07 4.72 5.02 -1.26 -3.83 118.16 119.92 1spy n LYS 39 Ca 0.06 0.15 -0.10 0.00 -2.02 0.00 0.00 58.31 56.40 1spy n LYS 39 Cb 0.82 -1.74 -0.15 0.00 -0.02 0.00 0.00 35.03 33.93 1spy n LYS 39 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 1spy n GLU 40 N -2.17 0.67 -0.39 1.97 -0.00 0.48 -4.28 120.64 116.92 1spy n GLU 40 Ca 0.05 0.10 0.32 0.00 -0.00 0.00 0.00 57.16 57.63 1spy n GLU 40 Cb 0.43 -1.62 0.60 0.00 -0.00 0.00 0.00 31.44 30.85 1spy n GLU 40 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.13 178.38 1spy h LEU 41 N 0.00 0.32 -0.57 -1.84 6.46 -1.56 0.18 115.31 118.31 1spy h LEU 41 Ca -0.46 0.16 0.11 0.00 -0.12 0.00 0.00 57.88 57.58 1spy h LEU 41 Cb 2.16 0.14 -0.11 0.00 -0.73 0.00 0.00 40.66 42.12 1spy h LEU 41 CO 0.05 -0.19 -0.26 1.23 -0.62 0.00 0.00 178.44 178.64 1spy h GLY 42 N 0.14 0.09 1.73 3.75 0.00 -1.78 0.58 103.07 107.58 1spy h GLY 42 Ca 0.79 0.34 -0.05 0.00 0.00 0.00 0.00 47.33 48.41 1spy h GLY 42 CO -0.50 -0.22 -0.08 0.50 0.00 0.00 0.00 176.54 176.23 1spy h LYS 43 N -0.12 0.34 0.00 4.80 1.57 -0.93 -2.11 116.57 120.13 1spy h LYS 43 Ca 0.25 -0.08 -0.11 0.00 -1.87 0.00 0.00 60.65 58.85 1spy h LYS 43 Cb 0.52 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.77 1spy h LYS 43 CO -0.65 0.44 -0.52 0.28 -0.57 0.00 0.00 179.45 178.43 1spy h VAL 44 N 0.32 1.14 0.03 0.50 2.07 -0.16 -1.87 116.25 118.28 1spy h VAL 44 Ca 0.07 -1.96 -0.23 0.00 0.82 0.00 0.00 66.70 65.40 1spy h VAL 44 Cb 0.36 2.13 0.00 0.00 -1.52 0.00 0.00 31.29 32.26 1spy h VAL 44 CO 0.02 0.51 -1.00 0.24 0.02 0.00 0.00 177.57 177.37 1spy h MET 45 N 0.00 0.37 0.00 1.57 2.86 0.58 -2.41 114.93 117.90 1spy h MET 45 Ca -0.01 -0.43 -0.11 0.00 -2.06 0.00 0.00 59.70 57.09 1spy h MET 45 Cb 1.09 0.13 -0.02 0.00 0.06 0.00 0.00 31.60 32.86 1spy h MET 45 CO 0.07 1.12 -0.73 0.07 1.06 0.00 0.00 176.91 178.50 1spy h ARG 46 N 0.19 0.00 0.00 1.72 0.11 -1.41 -0.57 114.38 114.42 1spy h ARG 46 Ca -0.09 0.00 -0.23 0.00 0.10 0.00 0.00 59.98 59.76 1spy h ARG 46 Cb 1.65 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 32.69 1spy h ARG 46 CO 0.17 0.42 -1.18 0.52 0.10 0.00 0.00 179.97 180.00 1spy h MET 47 N 0.00 0.01 0.14 0.08 2.86 -1.38 -3.32 114.93 113.32 1spy h MET 47 Ca -0.04 -0.02 -0.30 0.00 -2.06 0.00 0.00 59.70 57.28 1spy h MET 47 Cb 1.41 0.01 0.00 0.00 0.06 0.00 0.00 31.60 33.08 1spy h MET 47 CO 0.06 0.89 -1.40 1.25 1.06 0.00 0.00 176.91 178.77 1spy h LEU 48 N 0.00 0.46 0.00 1.22 7.12 -1.51 -3.49 115.31 119.12 1spy h LEU 48 Ca -0.08 -0.55 0.00 0.00 0.13 0.00 0.00 57.88 57.38 1spy h LEU 48 Cb 1.83 -0.15 0.00 0.00 -0.53 0.00 0.00 40.66 41.81 1spy h LEU 48 CO 0.12 1.45 0.00 0.61 -0.13 0.00 0.00 178.44 180.49 1spy n GLY 49 N 1.62 0.82 3.11 3.75 0.00 -1.00 -5.10 105.19 108.39 1spy n GLY 49 Ca -0.13 0.06 -0.36 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.32 -2.77 1.61 1.13 -0.25 -4.76 117.38 112.01 1spy n GLN 50 Ca 0.00 -0.09 -0.10 0.00 -1.94 0.00 0.00 57.00 54.88 1spy n GLN 50 Cb 0.00 -1.26 0.06 0.00 0.11 0.00 0.00 30.24 29.15 1spy n GLN 50 CO 0.00 0.00 0.00 0.27 -1.44 0.00 0.00 177.06 175.89 1spy n ASN 51 N 1.83 -0.48 -3.22 1.08 6.94 -1.26 -3.23 115.26 116.92 1spy n ASN 51 Ca -0.00 -2.86 -0.20 0.00 -0.02 0.00 0.00 54.58 51.51 1spy n ASN 51 Cb 0.63 0.43 0.16 0.00 -2.36 0.00 0.00 39.78 38.63 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 -0.11 -1.92 -4.33 -0.53 -0.04 -1.26 -5.06 135.00 121.75 1spy n PRO 52 Ca 0.07 -1.22 -0.27 0.00 -0.04 0.00 0.00 63.50 62.04 1spy n PRO 52 Cb 0.78 -1.02 -0.10 0.00 -0.04 0.00 0.00 33.50 33.11 1spy n PRO 52 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1spy s THR 53 N -2.51 2.90 0.24 0.52 -1.32 -1.26 -5.01 115.64 109.20 1spy s THR 53 Ca 0.48 -1.76 0.09 0.00 -1.21 0.00 0.00 61.69 59.28 1spy s THR 53 Cb -0.04 -2.42 -0.06 0.00 -1.51 0.00 0.00 72.50 68.48 1spy s THR 53 CO 0.36 -0.10 1.55 1.55 -2.21 0.00 0.00 174.62 175.77 1spy h PRO 54 N 3.07 0.04 -0.00 7.08 0.13 -1.99 -2.70 132.00 137.62 1spy h PRO 54 Ca -0.47 -0.03 -0.02 0.00 -0.87 0.00 0.00 66.00 64.61 1spy h PRO 54 Cb 1.20 0.01 -0.00 0.00 0.13 0.00 0.00 31.00 32.34 1spy h PRO 54 CO 0.52 0.70 -0.10 1.05 -0.23 0.00 0.00 178.00 179.94 1spy h GLU 55 N 0.02 0.00 0.04 0.86 -0.00 -2.03 -2.72 114.58 110.75 1spy h GLU 55 Ca -0.01 -0.00 -0.32 0.00 -0.00 0.00 0.00 59.36 59.04 1spy h GLU 55 Cb 1.21 -0.00 -0.04 0.00 -0.00 0.00 0.00 28.75 29.92 1spy h GLU 55 CO 0.09 0.10 -1.80 0.39 -0.00 0.00 0.00 179.01 177.79 1spy n GLU 56 N -4.42 0.67 0.00 1.06 1.02 -1.18 -4.27 120.64 113.52 1spy n GLU 56 Ca -0.03 0.29 0.00 0.00 -0.02 0.00 0.00 57.16 57.40 1spy n GLU 56 Cb 0.17 -1.77 0.00 0.00 -0.02 0.00 0.00 31.44 29.83 1spy n GLU 56 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 1spy n LEU 57 N -3.18 0.00 -0.46 -4.62 7.94 -1.02 0.48 117.00 116.13 1spy n LEU 57 Ca -0.22 0.93 0.41 0.00 -1.11 0.00 0.00 56.01 56.02 1spy n LEU 57 Cb 1.05 -0.43 0.76 0.00 0.53 0.00 0.00 43.42 45.33 1spy n LEU 57 CO 0.44 -0.43 1.37 1.56 -1.11 0.00 0.00 177.39 179.22 1spy h GLN 58 N 0.00 0.02 0.03 1.96 1.08 -1.78 0.27 115.11 116.69 1spy h GLN 58 Ca 0.00 -0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1spy h GLN 58 Cb 0.00 -0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.43 1spy h GLN 58 CO 0.00 0.01 -0.01 1.49 -0.95 0.00 0.00 178.83 179.37 1spy h GLU 59 N 0.02 -0.04 -0.01 1.46 4.81 -0.16 -2.74 114.58 117.93 1spy h GLU 59 Ca 0.70 0.00 -0.06 0.00 -0.13 0.00 0.00 59.36 59.87 1spy h GLU 59 Cb 2.75 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 32.13 1spy h GLU 59 CO -0.04 0.67 -0.30 1.98 -0.73 0.00 0.00 179.01 180.59 1spy h MET 60 N -0.86 0.01 0.00 1.92 4.05 0.19 -2.26 114.93 117.98 1spy h MET 60 Ca -0.00 -0.00 -0.00 0.00 -0.28 0.00 0.00 59.70 59.41 1spy h MET 60 Cb 0.72 -0.00 -0.00 0.00 -0.80 0.00 0.00 31.60 31.52 1spy h MET 60 CO 0.01 0.31 -0.02 0.82 0.23 0.00 0.00 176.91 178.26 1spy h ILE 61 N 0.01 0.04 0.06 1.77 2.04 -0.64 -3.12 117.51 117.66 1spy h ILE 61 Ca -0.00 -0.85 -0.00 0.00 1.00 0.00 0.00 64.86 65.00 1spy h ILE 61 Cb 0.54 1.82 0.00 0.00 -0.74 0.00 0.00 36.82 38.44 1spy h ILE 61 CO 0.04 0.02 -0.03 -0.78 0.00 0.00 0.00 178.15 177.40 1spy h ASP 62 N 0.00 -0.06 0.24 1.72 1.82 -1.08 0.44 116.42 119.49 1spy h ASP 62 Ca -0.00 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.64 1spy h ASP 62 Cb 0.82 0.02 0.00 0.00 0.68 0.00 0.00 39.33 40.85 1spy h ASP 62 CO 0.00 -0.04 0.00 1.05 -1.61 0.00 0.00 179.24 178.64 1spy h GLU 63 N -0.08 0.00 0.14 0.28 4.11 -1.70 -2.61 114.58 114.72 1spy h GLU 63 Ca -0.01 0.00 -0.26 0.00 0.07 0.00 0.00 59.36 59.16 1spy h GLU 63 Cb 0.06 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.32 1spy h GLU 63 CO 0.01 0.00 -1.29 0.28 0.07 0.00 0.00 179.01 178.08 1spy h VAL 64 N 0.00 1.17 -2.06 -1.06 2.07 -1.43 -3.39 116.25 111.54 1spy h VAL 64 Ca 0.00 -2.47 -0.75 0.00 0.82 0.00 0.00 66.70 64.30 1spy h VAL 64 Cb 0.12 2.87 -0.18 0.00 -1.52 0.00 0.00 31.29 32.57 1spy h VAL 64 CO 0.00 0.73 1.48 0.47 0.02 0.00 0.00 177.57 180.26 1spy n ASP 65 N -3.93 5.27 -0.04 0.57 9.92 0.15 -4.80 116.55 123.69 1spy n ASP 65 Ca -0.21 -3.05 0.24 0.00 -0.53 0.00 0.00 54.79 51.23 1spy n ASP 65 Cb 0.91 -1.51 0.72 0.00 -0.64 0.00 0.00 41.12 40.60 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 6.53 0.00 -0.02 -1.24 4.11 -1.77 1.09 114.58 123.28 1spy h GLU 66 Ca 0.33 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.76 1spy h GLU 66 Cb 0.78 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.03 1spy h GLU 66 CO 1.36 0.00 -0.00 -3.47 0.07 0.00 0.00 179.01 176.97 1spy n ASP 67 N -3.95 1.63 -3.18 3.06 2.03 -1.26 -4.92 116.55 109.96 1spy n ASP 67 Ca 0.13 -1.54 -0.22 0.00 0.52 0.00 0.00 54.79 53.68 1spy n ASP 67 Cb 0.81 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.21 1spy n ASP 67 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1spy n GLY 68 N 1.19 -0.49 0.18 0.27 0.00 0.37 -4.82 105.19 101.89 1spy n GLY 68 Ca 0.19 0.09 -0.03 0.00 0.00 0.00 0.00 46.02 46.26 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 -0.93 0.23 -0.40 1.61 0.02 -1.91 -3.47 113.55 108.71 1spy h SER 69 Ca -0.43 -0.12 -0.05 0.00 -0.84 0.00 0.00 61.79 60.35 1spy h SER 69 Cb 1.29 -0.07 -0.00 0.00 0.14 0.00 0.00 62.40 63.76 1spy h SER 69 CO 0.51 0.72 -0.06 0.61 -1.14 0.00 0.00 176.83 177.47 1spy n GLY 70 N 0.07 0.29 3.01 -3.77 0.00 -1.26 -4.99 105.19 98.55 1spy n GLY 70 Ca -0.02 -0.78 -0.13 0.00 0.00 0.00 0.00 46.02 45.09 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 -2.16 -0.02 0.05 2.61 -4.23 -1.26 -0.67 115.64 109.96 1spy s THR 71 Ca 0.00 0.07 0.07 0.00 -1.18 0.00 0.00 61.69 60.66 1spy s THR 71 Cb -0.00 -0.26 -0.03 0.00 1.34 0.00 0.00 72.50 73.54 1spy s THR 71 CO 0.00 0.03 -0.17 0.68 -0.54 0.00 0.00 174.62 174.63 1spy s VAL 72 N 0.58 2.88 0.30 2.29 -7.23 -0.85 -4.88 120.40 113.49 1spy s VAL 72 Ca -0.04 -1.20 0.01 0.00 -1.81 0.00 0.00 61.98 58.93 1spy s VAL 72 Cb -0.06 -2.24 0.01 0.00 0.56 0.00 0.00 36.38 34.65 1spy s VAL 72 CO -0.03 0.30 0.07 0.47 -0.31 0.00 0.00 175.10 175.60 1spy n ASP 73 N 1.41 2.57 0.18 4.85 8.00 -1.26 -1.70 116.55 130.61 1spy n ASP 73 Ca -0.16 -2.21 0.17 0.00 0.71 0.00 0.00 54.79 53.29 1spy n ASP 73 Cb 0.52 0.14 0.80 0.00 -0.02 0.00 0.00 41.12 42.56 1spy n ASP 73 CO 0.00 0.00 0.00 0.15 -0.39 0.00 0.00 177.20 176.96 1spy h PHE 74 N 0.99 0.00 -0.09 1.24 3.57 -1.89 0.19 116.94 120.95 1spy h PHE 74 Ca -0.23 0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.17 1spy h PHE 74 Cb 0.73 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.47 1spy h PHE 74 CO 0.00 0.00 -0.34 -0.44 -2.23 0.00 0.00 178.31 175.30 1spy h ASP 75 N 0.00 0.46 0.02 0.41 3.32 -1.94 -2.97 116.42 115.71 1spy h ASP 75 Ca 0.10 -0.62 -0.00 0.00 0.02 0.00 0.00 57.03 56.52 1spy h ASP 75 Cb 0.51 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 39.93 1spy h ASP 75 CO -0.00 1.00 -0.01 -0.33 -1.72 0.00 0.00 179.24 178.18 1spy h GLU 76 N -0.06 -0.02 -0.73 3.56 4.39 -1.64 -3.08 114.58 116.99 1spy h GLU 76 Ca -0.02 0.00 0.12 0.00 0.34 0.00 0.00 59.36 59.80 1spy h GLU 76 Cb 0.97 0.01 -0.13 0.00 -0.10 0.00 0.00 28.75 29.50 1spy h GLU 76 CO 0.07 0.45 -0.36 0.35 -1.16 0.00 0.00 179.01 178.36 1spy h PHE 77 N -0.99 -1.01 -0.45 4.33 3.57 -0.83 0.24 116.94 121.80 1spy h PHE 77 Ca -0.00 0.08 0.07 0.00 3.53 0.00 0.00 57.97 61.65 1spy h PHE 77 Cb 0.48 0.55 -0.06 0.00 2.79 0.00 0.00 35.95 39.72 1spy h PHE 77 CO 0.13 -0.39 0.12 -0.07 -2.23 0.00 0.00 178.31 175.87 1spy h LEU 78 N -0.11 0.08 -0.32 0.59 3.38 -1.66 0.85 115.31 118.12 1spy h LEU 78 Ca 0.26 0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.33 1spy h LEU 78 Cb 0.57 0.07 -0.03 0.00 0.09 0.00 0.00 40.66 41.36 1spy h LEU 78 CO -0.78 0.08 0.14 0.58 0.09 0.00 0.00 178.44 178.55 1spy h VAL 79 N 0.27 0.95 0.00 1.22 2.07 -0.56 -1.08 116.25 119.12 1spy h VAL 79 Ca 0.22 -0.10 -0.01 0.00 0.82 0.00 0.00 66.70 67.62 1spy h VAL 79 Cb 0.25 0.63 -0.00 0.00 -1.52 0.00 0.00 31.29 30.65 1spy h VAL 79 CO -0.25 0.05 -0.07 0.24 0.02 0.00 0.00 177.57 177.56 1spy h MET 80 N 0.30 0.00 0.49 1.57 2.86 -0.02 -2.97 114.93 117.16 1spy h MET 80 Ca 0.14 0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.75 1spy h MET 80 Cb 0.08 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.74 1spy h MET 80 CO -0.12 0.07 -0.24 0.52 1.06 0.00 0.00 176.91 178.21 1spy h MET 81 N 0.00 -0.64 0.00 1.72 2.07 0.20 -2.69 114.93 115.59 1spy h MET 81 Ca -0.00 0.04 0.00 0.00 -2.07 0.00 0.00 59.70 57.67 1spy h MET 81 Cb 0.72 0.14 0.00 0.00 -1.87 0.00 0.00 31.60 30.59 1spy h MET 81 CO 0.01 -0.42 0.00 1.33 1.07 0.00 0.00 176.91 178.90 1spy n VAL 82 N -4.79 1.16 -0.69 -2.22 0.24 -0.82 -1.16 118.33 110.05 1spy n VAL 82 Ca -0.08 0.53 0.09 0.00 -2.04 0.00 0.00 64.34 62.83 1spy n VAL 82 Cb 0.26 -1.49 0.36 0.00 -1.47 0.00 0.00 33.84 31.51 1spy n VAL 82 CO 0.00 0.00 0.00 -1.14 -2.14 0.00 0.00 176.83 173.55 1spy n ARG 83 N -2.05 3.96 0.00 7.34 0.63 -1.12 -3.36 116.66 122.07 1spy n ARG 83 Ca 0.00 -2.94 0.04 0.00 -0.92 0.00 0.00 57.85 54.03 1spy n ARG 83 Cb 0.09 -1.97 -0.03 0.00 0.45 0.00 0.00 32.46 31.00 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 -0.94 0.81 -1.10 0.00 0.00 -1.25 -4.82 117.12 109.82 1spy n MET 85 Ca 0.02 0.00 -0.18 0.00 0.00 0.00 0.00 57.70 57.54 1spy n MET 85 Cb 0.14 -0.72 -0.14 0.00 0.00 0.00 0.00 33.22 32.50 1spy n MET 85 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 175.97 177.60 1spy n LYS 86 N -1.58 2.38 -1.06 3.17 4.76 -1.21 -4.66 118.16 119.95 1spy n LYS 86 Ca 0.00 -1.34 -0.15 0.00 -2.87 0.00 0.00 58.31 53.95 1spy n LYS 86 Cb 0.22 -2.16 -0.09 0.00 -1.84 0.00 0.00 35.03 31.16 1spy n LYS 86 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63 1spy n ASP 87 N 2.59 5.78 -2.74 4.39 5.75 -1.26 -4.93 116.55 126.13 1spy n ASP 87 Ca 0.50 -2.76 -0.04 0.00 -0.01 0.00 0.00 54.79 52.48 1spy n ASP 87 Cb 0.76 -1.28 0.04 0.00 -1.03 0.00 0.00 41.12 39.61 1spy n ASP 87 CO 0.00 0.00 0.00 -0.90 -0.11 0.00 0.00 177.20 176.19 1spy n ASP 88 N 1.60 -1.42 0.00 -1.12 5.68 -1.26 -5.20 116.55 114.83 1spy n ASP 88 Ca 0.37 -0.48 0.00 0.00 -0.50 0.00 0.00 54.79 54.18 1spy n ASP 88 Cb 0.71 -0.13 0.00 0.00 -1.14 0.00 0.00 41.12 40.55 1spy n ASP 88 CO 0.00 0.00 0.00 -1.54 -1.33 0.00 0.00 177.20 174.33