#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1spy n ASP 2 N 0.00 0.00 -2.71 7.83 8.00 -1.26 -4.80 116.55 123.62 1spy n ASP 2 Ca 0.00 0.00 -0.03 0.00 0.71 0.00 0.00 54.79 55.47 1spy n ASP 2 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 1spy n ASP 2 CO 0.00 0.00 0.00 -0.67 -0.39 0.00 0.00 177.20 176.14 1spy n ASP 3 N 2.90 -6.90 0.25 -2.24 -0.08 -1.26 -4.86 116.55 104.36 1spy n ASP 3 Ca 0.00 0.20 0.12 0.00 -1.51 0.00 0.00 54.79 53.60 1spy n ASP 3 Cb 0.00 -4.63 0.62 0.00 2.34 0.00 0.00 41.12 39.45 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 1.04 0.52 0.00 5.18 -0.00 -2.05 -2.45 117.51 119.76 1spy h ILE 4 Ca 0.00 -0.78 -0.11 0.00 -0.00 0.00 0.00 64.86 63.97 1spy h ILE 4 Cb 0.91 1.53 -0.02 0.00 -0.00 0.00 0.00 36.82 39.25 1spy h ILE 4 CO 0.21 0.16 -0.53 1.88 -0.00 0.00 0.00 178.15 179.86 1spy h TYR 5 N 0.00 0.00 -1.14 0.16 0.05 -2.00 -3.20 116.97 110.84 1spy h TYR 5 Ca -0.00 0.00 0.32 0.00 0.05 0.00 0.00 58.73 59.10 1spy h TYR 5 Cb 0.52 0.00 -0.09 0.00 1.01 0.00 0.00 36.73 38.17 1spy h TYR 5 CO 0.00 0.53 0.76 -0.22 -1.05 0.00 0.00 178.16 178.18 1spy h LYS 6 N 0.00 0.22 -0.13 4.88 1.63 -1.77 0.93 116.57 122.34 1spy h LYS 6 Ca -0.01 -0.01 -0.01 0.00 -0.85 0.00 0.00 60.65 59.77 1spy h LYS 6 Cb 1.22 -0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 32.79 1spy h LYS 6 CO 0.07 0.15 0.02 0.00 -3.45 0.00 0.00 179.45 176.24 1spy h ALA 7 N 1.55 1.79 0.28 5.00 0.00 -1.73 -3.00 119.26 123.15 1spy h ALA 7 Ca 0.63 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 55.47 1spy h ALA 7 Cb 1.93 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 19.63 1spy h ALA 7 CO -0.24 0.16 -0.38 0.00 0.00 0.00 0.00 179.25 178.80 1spy h ALA 8 N 1.84 -0.99 0.00 0.00 0.00 0.70 0.16 119.26 120.97 1spy h ALA 8 Ca 0.05 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1spy h ALA 8 Cb 0.10 0.67 0.00 0.00 0.00 0.00 0.00 17.79 18.56 1spy h ALA 8 CO -0.00 -1.04 0.09 0.28 0.00 0.00 0.00 179.25 178.58 1spy h VAL 9 N -0.68 0.00 0.00 0.00 2.07 -1.63 0.89 116.25 116.90 1spy h VAL 9 Ca -0.03 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.49 1spy h VAL 9 Cb 0.62 0.63 0.00 0.00 -1.52 0.00 0.00 31.29 31.02 1spy h VAL 9 CO -0.10 0.00 0.00 1.21 0.02 0.00 0.00 177.57 178.70 1spy n GLU 10 N -2.56 0.85 -0.00 1.57 4.07 0.04 -2.84 120.64 121.77 1spy n GLU 10 Ca -0.02 0.00 0.04 0.00 -0.06 0.00 0.00 57.16 57.12 1spy n GLU 10 Cb 0.13 -1.46 -0.05 0.00 -0.06 0.00 0.00 31.44 30.00 1spy n GLU 10 CO 0.00 0.00 0.00 1.04 -0.06 0.00 0.00 177.13 178.11 1spy n GLN 11 N -0.96 3.83 -3.03 5.31 3.00 0.31 -4.96 117.38 120.87 1spy n GLN 11 Ca 0.19 -0.00 -0.40 0.00 -0.01 0.00 0.00 57.00 56.78 1spy n GLN 11 Cb 0.09 -0.94 -0.05 0.00 0.00 0.00 0.00 30.24 29.34 1spy n GLN 11 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.06 176.55 1spy s LEU 12 N -2.48 4.28 0.64 1.08 1.43 -1.13 -5.06 118.68 117.45 1spy s LEU 12 Ca 0.03 1.16 -0.03 0.00 -1.03 0.00 0.00 54.13 54.26 1spy s LEU 12 Cb 0.07 -3.09 0.06 0.00 0.03 0.00 0.00 46.19 43.26 1spy s LEU 12 CO 0.38 -0.17 0.91 0.42 0.23 0.00 0.00 176.35 178.12 1spy s THR 13 N 1.07 2.43 0.20 5.49 -4.23 -1.26 -4.66 115.64 114.68 1spy s THR 13 Ca 0.37 -0.48 -0.16 0.00 -1.18 0.00 0.00 61.69 60.24 1spy s THR 13 Cb -0.17 -2.95 0.20 0.00 1.34 0.00 0.00 72.50 70.91 1spy s THR 13 CO 0.17 0.00 1.61 -0.08 -0.54 0.00 0.00 174.62 175.77 1spy h GLU 14 N -0.31 -0.07 -0.69 3.99 4.81 -1.97 0.57 114.58 120.90 1spy h GLU 14 Ca -0.42 0.01 0.15 0.00 -0.13 0.00 0.00 59.36 58.96 1spy h GLU 14 Cb 1.30 0.02 -0.11 0.00 0.63 0.00 0.00 28.75 30.59 1spy h GLU 14 CO 0.54 -0.05 0.12 1.49 -0.73 0.00 0.00 179.01 180.38 1spy h GLU 15 N -0.08 0.21 0.01 1.92 4.81 -1.99 0.49 114.58 119.96 1spy h GLU 15 Ca 0.28 -0.01 -0.00 0.00 -0.13 0.00 0.00 59.36 59.50 1spy h GLU 15 Cb 0.52 -0.05 0.00 0.00 0.63 0.00 0.00 28.75 29.85 1spy h GLU 15 CO -0.67 0.14 -0.01 1.96 -0.73 0.00 0.00 179.01 179.70 1spy h GLN 16 N 0.22 -0.01 -0.76 1.92 4.20 -1.13 -2.29 115.11 117.26 1spy h GLN 16 Ca 0.38 0.00 0.12 0.00 0.06 0.00 0.00 58.65 59.21 1spy h GLN 16 Cb 0.63 0.00 -0.05 0.00 0.30 0.00 0.00 27.48 28.36 1spy h GLN 16 CO -0.51 0.66 0.50 0.87 -0.67 0.00 0.00 178.83 179.67 1spy h LYS 17 N -0.70 0.53 -0.02 1.46 1.57 0.54 -1.89 116.57 118.06 1spy h LYS 17 Ca -0.00 -0.03 -0.02 0.00 -1.87 0.00 0.00 60.65 58.73 1spy h LYS 17 Cb 0.68 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1spy h LYS 17 CO 0.00 0.35 -0.06 -0.97 -0.57 0.00 0.00 179.45 178.20 1spy h ASN 18 N 0.55 0.09 -0.66 0.86 -1.24 -0.04 -2.36 115.58 112.78 1spy h ASN 18 Ca 0.36 -0.63 0.11 0.00 0.71 0.00 0.00 56.30 56.85 1spy h ASN 18 Cb 0.65 -0.03 -0.08 0.00 0.73 0.00 0.00 38.32 39.59 1spy h ASN 18 CO -0.13 0.70 0.24 -0.08 -1.29 0.00 0.00 177.43 176.87 1spy h GLU 19 N -0.52 0.40 -0.20 6.67 4.81 -0.82 -0.26 114.58 124.67 1spy h GLU 19 Ca -0.00 -0.02 -0.10 0.00 -0.13 0.00 0.00 59.36 59.10 1spy h GLU 19 Cb 0.69 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 29.97 1spy h GLU 19 CO 0.01 0.26 -0.31 0.74 -0.73 0.00 0.00 179.01 178.99 1spy h PHE 20 N 0.41 0.44 -0.17 0.92 0.04 -1.41 -3.13 116.94 114.04 1spy h PHE 20 Ca 0.34 -0.10 -0.02 0.00 2.80 0.00 0.00 57.97 60.99 1spy h PHE 20 Cb 0.46 -0.11 -0.01 0.00 2.20 0.00 0.00 35.95 38.50 1spy h PHE 20 CO -0.17 0.66 0.03 -0.22 -0.60 0.00 0.00 178.31 178.01 1spy h LYS 21 N 0.34 0.29 0.00 1.51 3.64 -0.52 -1.78 116.57 120.04 1spy h LYS 21 Ca 0.04 -0.08 0.00 0.00 -1.27 0.00 0.00 60.65 59.35 1spy h LYS 21 Cb 0.72 -0.03 0.00 0.00 -0.41 0.00 0.00 32.23 32.50 1spy h LYS 21 CO 0.05 0.45 0.12 0.00 -2.27 0.00 0.00 179.45 177.80 1spy h ALA 22 N 0.83 1.08 -0.01 5.00 0.00 -1.22 0.23 119.26 125.17 1spy h ALA 22 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1spy h ALA 22 Cb 0.30 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.09 1spy h ALA 22 CO 0.00 -0.08 -0.38 0.00 0.00 0.00 0.00 179.25 178.79 1spy n ALA 23 N -1.73 3.24 -0.07 0.00 0.00 -0.86 -4.47 120.51 116.62 1spy n ALA 23 Ca -0.01 -0.48 -0.12 0.00 0.00 0.00 0.00 53.44 52.83 1spy n ALA 23 Cb 0.15 -0.51 -0.06 0.00 0.00 0.00 0.00 19.45 19.03 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 -0.42 0.00 0.26 0.00 -0.00 0.59 -4.47 117.46 113.42 1spy n PHE 24 Ca 0.05 0.00 0.03 0.00 -0.00 0.00 0.00 57.45 57.54 1spy n PHE 24 Cb 0.28 -0.53 0.15 0.00 -0.00 0.00 0.00 39.48 39.38 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 -3.16 0.00 0.00 -2.13 -0.08 0.11 -2.07 116.55 109.22 1spy n ASP 25 Ca -0.26 0.41 0.03 0.00 -1.51 0.00 0.00 54.79 53.46 1spy n ASP 25 Cb 0.74 -0.44 0.18 0.00 2.34 0.00 0.00 41.12 43.95 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 -1.44 0.00 -2.53 5.18 5.41 -1.26 -3.62 119.36 121.10 1spy n ILE 26 Ca 0.02 0.00 -0.00 0.00 1.00 0.00 0.00 62.75 63.77 1spy n ILE 26 Cb 0.07 -0.10 0.03 0.00 -0.71 0.00 0.00 39.64 38.93 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 -0.60 -0.01 -0.78 1.39 3.72 -0.88 -4.89 117.46 115.41 1spy n PHE 27 Ca 0.05 -1.21 -0.06 0.00 -0.05 0.00 0.00 57.45 56.17 1spy n PHE 27 Cb 0.02 0.27 0.26 0.00 -0.94 0.00 0.00 39.48 39.10 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 -0.30 2.65 -2.14 -4.37 0.31 -1.24 -3.62 118.33 109.61 1spy n VAL 28 Ca -0.05 -1.42 -0.30 0.00 -0.01 0.00 0.00 64.34 62.56 1spy n VAL 28 Cb 0.91 -0.42 -0.05 0.00 -0.91 0.00 0.00 33.84 33.37 1spy n VAL 28 CO 0.00 0.00 0.00 -1.48 -1.32 0.00 0.00 176.83 174.03 1spy s LEU 29 N -2.62 3.20 0.00 7.52 0.05 -1.26 -4.63 118.68 120.94 1spy s LEU 29 Ca 0.48 -1.30 0.00 0.00 0.05 0.00 0.00 54.13 53.36 1spy s LEU 29 Cb 0.39 -2.57 0.00 0.00 -2.05 0.00 0.00 46.19 41.95 1spy s LEU 29 CO 0.12 -2.65 0.00 0.61 -0.55 0.00 0.00 176.35 173.88 1spy n GLY 30 N 6.30 0.37 2.44 -3.48 0.00 -1.26 -4.98 105.19 104.57 1spy n GLY 30 Ca 0.42 -1.71 -0.13 0.00 0.00 0.00 0.00 46.02 44.60 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 -1.00 -0.20 -1.98 4.61 0.00 -1.26 -2.72 120.51 117.97 1spy n ALA 31 Ca 0.00 0.21 0.00 0.00 0.00 0.00 0.00 53.44 53.65 1spy n ALA 31 Cb 0.00 -1.61 0.00 0.00 0.00 0.00 0.00 19.45 17.84 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 -1.41 -2.36 0.00 0.00 2.13 -1.26 -4.56 120.64 113.18 1spy n GLU 32 Ca -0.13 0.00 0.00 0.00 0.66 0.00 0.00 57.16 57.69 1spy n GLU 32 Cb 0.53 -3.93 0.00 0.00 0.27 0.00 0.00 31.44 28.30 1spy n GLU 32 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 1spy n ASP 33 N -0.84 2.85 -2.51 4.31 2.03 -1.10 -5.03 116.55 116.26 1spy n ASP 33 Ca 0.00 0.00 -0.30 0.00 0.52 0.00 0.00 54.79 55.01 1spy n ASP 33 Cb 0.35 0.00 0.01 0.00 -0.72 0.00 0.00 41.12 40.76 1spy n ASP 33 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1spy n GLY 34 N 0.00 5.95 3.41 0.27 0.00 -1.26 -4.79 105.19 108.77 1spy n GLY 34 Ca 0.00 -2.68 -0.24 0.00 0.00 0.00 0.00 46.02 43.10 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 -2.21 2.71 0.37 0.00 -4.36 -0.15 -4.24 121.20 113.33 1spy s ILE 36 Ca 0.23 -1.26 -0.21 0.00 -0.26 0.00 0.00 60.65 59.14 1spy s ILE 36 Cb -0.05 -2.97 -0.10 0.00 1.25 0.00 0.00 42.46 40.58 1spy s ILE 36 CO 0.10 0.00 0.91 -0.55 0.24 0.00 0.00 174.94 175.64 1spy s SER 37 N -4.19 7.03 0.62 4.36 0.15 -1.24 -1.87 113.70 118.57 1spy s SER 37 Ca 0.50 1.66 0.41 0.00 0.70 0.00 0.00 55.95 59.21 1spy s SER 37 Cb -0.05 -2.52 2.03 0.00 -1.71 0.00 0.00 66.02 63.78 1spy s SER 37 CO 0.29 -0.24 2.23 0.71 1.20 0.00 0.00 173.24 177.43 1spy h THR 38 N 2.15 0.00 0.00 6.45 1.35 -1.29 -0.83 112.91 120.75 1spy h THR 38 Ca -0.48 -0.20 0.00 0.00 -0.55 0.00 0.00 66.41 65.18 1spy h THR 38 Cb 1.18 1.20 0.00 0.00 -1.73 0.00 0.00 68.15 68.80 1spy h THR 38 CO 0.63 0.00 -0.11 0.29 -0.25 0.00 0.00 175.52 176.08 1spy n LYS 39 N -3.08 0.06 -0.04 4.72 5.02 -1.26 -3.64 118.16 119.93 1spy n LYS 39 Ca -0.02 0.04 -0.13 0.00 -2.02 0.00 0.00 58.31 56.19 1spy n LYS 39 Cb 0.16 -1.57 -0.14 0.00 -0.02 0.00 0.00 35.03 33.46 1spy n LYS 39 CO 0.00 0.00 0.00 0.39 -0.52 0.00 0.00 177.40 177.27 1spy n GLU 40 N -1.67 0.68 -0.52 1.97 -0.58 -0.32 -4.13 120.64 116.05 1spy n GLU 40 Ca 0.06 0.21 0.43 0.00 -0.42 0.00 0.00 57.16 57.44 1spy n GLU 40 Cb 0.36 -1.69 0.73 0.00 -0.57 0.00 0.00 31.44 30.27 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 0.02 0.11 0.14 -4.62 6.46 -1.60 0.15 115.31 115.97 1spy h LEU 41 Ca -0.40 0.06 0.02 0.00 -0.12 0.00 0.00 57.88 57.43 1spy h LEU 41 Cb 2.05 0.05 -0.04 0.00 -0.73 0.00 0.00 40.66 41.99 1spy h LEU 41 CO 0.05 -0.07 -0.43 1.23 -0.62 0.00 0.00 178.44 178.60 1spy h GLY 42 N 0.05 -0.88 2.00 3.75 0.00 -1.78 0.30 103.07 106.51 1spy h GLY 42 Ca 0.82 0.51 0.00 0.00 0.00 0.00 0.00 47.33 48.66 1spy h GLY 42 CO -0.18 -0.27 0.00 0.50 0.00 0.00 0.00 176.54 176.58 1spy h LYS 43 N -0.67 0.00 0.00 4.80 1.57 -0.98 -2.03 116.57 119.26 1spy h LYS 43 Ca 0.02 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.70 1spy h LYS 43 Cb 0.69 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.99 1spy h LYS 43 CO -0.24 0.00 -0.79 0.28 -0.57 0.00 0.00 179.45 178.13 1spy h VAL 44 N 0.00 0.52 0.23 0.50 2.07 -0.31 -3.11 116.25 116.15 1spy h VAL 44 Ca 0.00 -1.83 -0.31 0.00 0.82 0.00 0.00 66.70 65.38 1spy h VAL 44 Cb 0.27 2.12 0.03 0.00 -1.52 0.00 0.00 31.29 32.19 1spy h VAL 44 CO 0.00 0.30 -1.39 0.24 0.02 0.00 0.00 177.57 176.74 1spy h MET 45 N 0.00 0.48 0.00 1.57 2.86 0.20 -3.29 114.93 116.75 1spy h MET 45 Ca -0.05 -0.82 -0.08 0.00 -2.06 0.00 0.00 59.70 56.69 1spy h MET 45 Cb 1.35 0.31 -0.01 0.00 0.06 0.00 0.00 31.60 33.30 1spy h MET 45 CO 0.04 1.39 -0.36 0.07 1.06 0.00 0.00 176.91 179.12 1spy h ARG 46 N 0.04 0.00 0.00 1.72 0.11 -0.75 -0.62 114.38 114.88 1spy h ARG 46 Ca -0.25 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.83 1spy h ARG 46 Cb 2.06 0.00 0.00 0.00 1.11 0.00 0.00 29.97 33.14 1spy h ARG 46 CO 0.24 0.36 0.00 0.52 0.10 0.00 0.00 179.97 181.19 1spy h MET 47 N 0.00 0.00 0.00 0.08 2.86 -1.61 -2.86 114.93 113.40 1spy h MET 47 Ca -0.00 0.00 -0.08 0.00 -2.06 0.00 0.00 59.70 57.56 1spy h MET 47 Cb 0.84 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.49 1spy h MET 47 CO 0.05 0.00 -1.69 1.28 1.06 0.00 0.00 176.91 177.61 1spy n LEU 48 N -2.81 0.00 0.00 1.22 4.77 -1.03 -5.00 117.00 114.15 1spy n LEU 48 Ca -0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 1spy n LEU 48 Cb 0.19 0.10 0.00 0.00 -2.33 0.00 0.00 43.42 41.38 1spy n LEU 48 CO 0.21 0.10 0.00 0.61 -1.33 0.00 0.00 177.39 176.98 1spy n GLY 49 N 1.91 0.34 3.62 -0.72 0.00 -0.89 -5.14 105.19 104.30 1spy n GLY 49 Ca -0.08 -0.21 -0.14 0.00 0.00 0.00 0.00 46.02 45.59 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 0.84 -0.40 1.61 -1.52 -0.29 -4.94 119.66 114.96 1spy s GLN 50 Ca 0.00 0.89 0.08 0.00 -1.95 0.00 0.00 55.36 54.39 1spy s GLN 50 Cb 0.00 0.41 0.27 0.00 -0.22 0.00 0.00 33.01 33.47 1spy s GLN 50 CO 0.00 -0.12 0.61 0.27 -0.25 0.00 0.00 175.29 175.79 1spy n ASN 51 N 2.46 -0.08 -3.34 5.90 0.23 -1.26 -0.68 115.26 118.50 1spy n ASN 51 Ca -0.14 -2.83 0.00 0.00 -0.53 0.00 0.00 54.58 51.08 1spy n ASN 51 Cb 0.55 -0.33 0.00 0.00 -2.08 0.00 0.00 39.78 37.92 1spy n ASN 51 CO 0.00 0.00 0.00 -0.81 -0.93 0.00 0.00 177.26 175.52 1spy n PRO 52 N 1.22 1.09 -4.32 -0.53 -0.04 -1.26 -5.08 135.00 126.09 1spy n PRO 52 Ca 0.20 0.00 -0.23 0.00 -0.04 0.00 0.00 63.50 63.43 1spy n PRO 52 Cb 0.57 0.00 -0.12 0.00 -0.04 0.00 0.00 33.50 33.91 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 0.00 1.79 -1.20 0.52 -1.32 -1.26 -5.01 115.64 109.16 1spy s THR 53 Ca 0.00 -1.77 0.18 0.00 -1.21 0.00 0.00 61.69 58.89 1spy s THR 53 Cb 0.00 -1.74 0.23 0.00 -1.51 0.00 0.00 72.50 69.49 1spy s THR 53 CO 0.00 -0.21 1.58 -0.81 -2.21 0.00 0.00 174.62 172.96 1spy n PRO 54 N 0.60 0.12 0.08 7.08 -0.04 -1.26 -2.69 135.00 138.90 1spy n PRO 54 Ca -0.16 0.15 -0.05 0.00 -0.04 0.00 0.00 63.50 63.40 1spy n PRO 54 Cb 0.56 -1.50 -0.07 0.00 -0.04 0.00 0.00 33.50 32.45 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 0.00 0.00 0.54 4.39 -2.01 -3.05 114.58 114.46 1spy h GLU 55 Ca 0.00 0.00 -0.19 0.00 0.34 0.00 0.00 59.36 59.51 1spy h GLU 55 Cb 0.25 0.00 -0.03 0.00 -0.10 0.00 0.00 28.75 28.87 1spy h GLU 55 CO 0.00 0.91 -1.44 0.93 -1.16 0.00 0.00 179.01 178.24 1spy h GLU 56 N 0.00 0.00 0.30 2.33 3.07 -1.94 -3.35 114.58 115.00 1spy h GLU 56 Ca -0.01 0.00 -0.01 0.00 -0.50 0.00 0.00 59.36 58.84 1spy h GLU 56 Cb 1.64 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.56 1spy h GLU 56 CO 0.12 0.32 -0.15 -0.07 -1.40 0.00 0.00 179.01 177.84 1spy h LEU 57 N 0.00 -0.35 -1.26 1.33 4.07 -1.60 -0.81 115.31 116.69 1spy h LEU 57 Ca -0.18 0.01 0.39 0.00 0.08 0.00 0.00 57.88 58.19 1spy h LEU 57 Cb 1.65 0.09 -0.14 0.00 1.08 0.00 0.00 40.66 43.34 1spy h LEU 57 CO 0.05 -0.04 0.73 1.56 -1.08 0.00 0.00 178.44 179.66 1spy h GLN 58 N -0.82 0.15 0.00 1.13 1.08 -1.74 1.75 115.11 116.66 1spy h GLN 58 Ca -0.04 -0.01 -0.19 0.00 -1.45 0.00 0.00 58.65 56.96 1spy h GLN 58 Cb 0.31 -0.03 -0.03 0.00 -0.05 0.00 0.00 27.48 27.68 1spy h GLN 58 CO 0.07 0.10 -0.92 1.49 -0.95 0.00 0.00 178.83 178.62 1spy h GLU 59 N 0.15 0.00 0.04 1.46 4.57 -1.68 -3.22 114.58 115.90 1spy h GLU 59 Ca 0.79 0.00 -0.28 0.00 -1.18 0.00 0.00 59.36 58.69 1spy h GLU 59 Cb 2.24 0.00 -0.03 0.00 -0.16 0.00 0.00 28.75 30.80 1spy h GLU 59 CO -0.50 0.92 -1.51 1.98 -1.18 0.00 0.00 179.01 178.72 1spy h MET 60 N 0.00 0.08 0.00 1.92 4.05 0.34 -3.31 114.93 118.01 1spy h MET 60 Ca -0.01 -0.15 -0.03 0.00 -0.28 0.00 0.00 59.70 59.23 1spy h MET 60 Cb 1.64 0.05 -0.00 0.00 -0.80 0.00 0.00 31.60 32.49 1spy h MET 60 CO 0.12 0.83 -0.15 0.82 0.23 0.00 0.00 176.91 178.76 1spy h ILE 61 N 0.02 0.87 0.16 1.77 2.04 0.19 -1.75 117.51 120.81 1spy h ILE 61 Ca -0.22 -0.56 0.01 0.00 1.00 0.00 0.00 64.86 65.09 1spy h ILE 61 Cb 1.96 1.32 -0.02 0.00 -0.74 0.00 0.00 36.82 39.34 1spy h ILE 61 CO 0.11 0.15 -0.20 -0.78 0.00 0.00 0.00 178.15 177.43 1spy h ASP 62 N 0.00 -0.56 1.76 1.72 3.58 -1.64 1.24 116.42 122.52 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 0.31 0.20 0.00 0.00 1.72 0.00 0.00 39.33 41.56 1spy h ASP 62 CO 0.02 -0.29 0.00 1.05 -2.88 0.00 0.00 179.24 177.13 1spy h GLU 63 N -0.41 0.00 0.02 0.28 4.11 -1.71 -3.32 114.58 113.54 1spy h GLU 63 Ca 0.01 0.00 -0.14 0.00 0.07 0.00 0.00 59.36 59.31 1spy h GLU 63 Cb 0.41 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.64 1spy h GLU 63 CO -0.08 0.00 -0.73 0.28 0.07 0.00 0.00 179.01 178.55 1spy h VAL 64 N 0.00 1.32 0.00 -1.06 2.07 -0.69 -3.38 116.25 114.51 1spy h VAL 64 Ca 0.00 -2.28 -0.67 0.00 0.82 0.00 0.00 66.70 64.57 1spy h VAL 64 Cb 0.88 2.80 -0.00 0.00 -1.52 0.00 0.00 31.29 33.45 1spy h VAL 64 CO 0.00 0.49 3.32 0.47 0.02 0.00 0.00 177.57 181.87 1spy n ASP 65 N -4.45 5.66 0.17 0.57 9.92 0.42 -4.62 116.55 124.23 1spy n ASP 65 Ca -0.21 -2.70 0.13 0.00 -0.53 0.00 0.00 54.79 51.48 1spy n ASP 65 Cb 0.62 -1.55 0.58 0.00 -0.64 0.00 0.00 41.12 40.14 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 5.79 0.00 0.00 -1.24 4.57 -1.76 -3.25 114.58 118.69 1spy h GLU 66 Ca 0.67 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.84 1spy h GLU 66 Cb 0.48 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 29.05 1spy h GLU 66 CO 1.83 0.00 -0.33 -3.47 -1.18 0.00 0.00 179.01 175.86 1spy n ASP 67 N -2.44 0.01 -0.06 1.04 2.03 -1.26 -4.87 116.55 111.01 1spy n ASP 67 Ca 0.01 -1.62 -0.02 0.00 0.52 0.00 0.00 54.79 53.68 1spy n ASP 67 Cb 0.20 -0.11 -0.13 0.00 -0.72 0.00 0.00 41.12 40.36 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 0.02 -0.81 2.52 0.27 0.00 -1.22 -4.99 105.19 100.97 1spy n GLY 68 Ca -0.01 -0.33 -0.16 0.00 0.00 0.00 0.00 46.02 45.52 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 -2.44 -4.86 0.00 1.61 3.41 -1.26 -3.05 113.62 107.04 1spy n SER 69 Ca -0.18 -0.13 0.00 0.00 -0.26 0.00 0.00 58.87 58.30 1spy n SER 69 Cb 0.83 -3.84 0.00 0.00 -0.26 0.00 0.00 64.21 60.95 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 -1.20 1.27 2.92 5.00 0.00 -1.26 -5.05 105.19 106.87 1spy n GLY 70 Ca -0.13 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.76 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 -0.02 0.18 2.61 -4.23 -1.17 -0.72 115.64 110.29 1spy s THR 71 Ca 0.00 0.07 0.06 0.00 -1.18 0.00 0.00 61.69 60.64 1spy s THR 71 Cb 0.00 -0.14 -0.04 0.00 1.34 0.00 0.00 72.50 73.66 1spy s THR 71 CO 0.00 0.03 0.08 0.68 -0.54 0.00 0.00 174.62 174.87 1spy s VAL 72 N 0.43 4.15 0.00 2.29 -7.23 -0.78 -4.31 120.40 114.95 1spy s VAL 72 Ca -0.03 -1.27 0.00 0.00 -1.81 0.00 0.00 61.98 58.87 1spy s VAL 72 Cb -0.05 -3.12 0.00 0.00 0.56 0.00 0.00 36.38 33.77 1spy s VAL 72 CO -0.02 -0.14 0.00 -0.67 -0.31 0.00 0.00 175.10 173.97 1spy n ASP 73 N -0.34 1.48 0.19 4.85 -0.08 -1.26 -0.98 116.55 120.41 1spy n ASP 73 Ca -0.09 -0.38 0.04 0.00 -1.51 0.00 0.00 54.79 52.86 1spy n ASP 73 Cb 0.55 0.00 0.39 0.00 2.34 0.00 0.00 41.12 44.40 1spy n ASP 73 CO 0.00 0.00 0.00 0.15 0.12 0.00 0.00 177.20 177.47 1spy h PHE 74 N 0.28 0.00 0.22 -0.67 3.57 -1.99 0.38 116.94 118.73 1spy h PHE 74 Ca 0.00 0.00 -0.32 0.00 3.53 0.00 0.00 57.97 61.18 1spy h PHE 74 Cb 0.00 0.00 0.03 0.00 2.79 0.00 0.00 35.95 38.77 1spy h PHE 74 CO 0.00 0.36 -1.41 -0.44 -2.23 0.00 0.00 178.31 174.59 1spy h ASP 75 N 0.00 0.78 0.00 0.41 5.19 -1.98 -3.01 116.42 117.82 1spy h ASP 75 Ca -0.00 -0.82 -0.00 0.00 -0.62 0.00 0.00 57.03 55.59 1spy h ASP 75 Cb 0.69 -0.25 0.00 0.00 0.18 0.00 0.00 39.33 39.95 1spy h ASP 75 CO 0.05 1.64 -0.00 -0.33 -3.12 0.00 0.00 179.24 177.47 1spy h GLU 76 N 0.15 -0.00 -0.98 3.56 5.08 -1.90 -3.12 114.58 117.37 1spy h GLU 76 Ca -0.23 0.00 0.12 0.00 -1.00 0.00 0.00 59.36 58.26 1spy h GLU 76 Cb 2.10 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 31.27 1spy h GLU 76 CO 0.26 0.90 0.62 0.35 -1.00 0.00 0.00 179.01 180.13 1spy h PHE 77 N -0.96 1.07 -0.24 4.33 3.57 -1.08 -1.66 116.94 121.98 1spy h PHE 77 Ca -0.00 0.03 -0.01 0.00 3.53 0.00 0.00 57.97 61.52 1spy h PHE 77 Cb 0.90 -0.34 -0.01 0.00 2.79 0.00 0.00 35.95 39.29 1spy h PHE 77 CO 0.25 0.42 0.09 -0.07 -2.23 0.00 0.00 178.31 176.77 1spy h LEU 78 N 0.93 0.33 -0.99 0.59 3.38 -1.62 -2.82 115.31 115.11 1spy h LEU 78 Ca 0.48 -0.17 0.00 0.00 0.09 0.00 0.00 57.88 58.29 1spy h LEU 78 Cb 0.53 -0.08 -0.05 0.00 0.09 0.00 0.00 40.66 41.15 1spy h LEU 78 CO -0.25 0.40 0.63 0.58 0.09 0.00 0.00 178.44 179.89 1spy h VAL 79 N 0.23 1.26 -0.62 1.22 2.07 -1.28 0.13 116.25 119.26 1spy h VAL 79 Ca 0.08 -0.51 0.07 0.00 0.82 0.00 0.00 66.70 67.16 1spy h VAL 79 Cb 0.18 -0.17 -0.06 0.00 -1.52 0.00 0.00 31.29 29.72 1spy h VAL 79 CO -0.01 0.26 0.30 0.24 0.02 0.00 0.00 177.57 178.39 1spy h MET 80 N 1.35 0.54 0.00 1.57 2.86 -1.09 0.90 114.93 121.05 1spy h MET 80 Ca 0.36 -0.03 -0.11 0.00 -2.06 0.00 0.00 59.70 57.85 1spy h MET 80 Cb -0.12 -0.12 -0.02 0.00 0.06 0.00 0.00 31.60 31.40 1spy h MET 80 CO -0.07 0.36 -0.55 0.52 1.06 0.00 0.00 176.91 178.23 1spy h MET 81 N 0.55 0.00 -0.21 1.72 2.07 -1.22 -2.74 114.93 115.10 1spy h MET 81 Ca 0.29 0.00 -0.09 0.00 -2.07 0.00 0.00 59.70 57.83 1spy h MET 81 Cb 0.25 0.00 -0.00 0.00 -1.87 0.00 0.00 31.60 29.98 1spy h MET 81 CO -0.22 0.55 -0.24 0.28 1.07 0.00 0.00 176.91 178.34 1spy h VAL 82 N 0.00 1.33 0.00 -2.22 2.07 0.35 -2.85 116.25 114.93 1spy h VAL 82 Ca -0.01 -1.42 0.00 0.00 0.82 0.00 0.00 66.70 66.09 1spy h VAL 82 Cb 1.25 1.78 0.00 0.00 -1.52 0.00 0.00 31.29 32.80 1spy h VAL 82 CO 0.07 0.44 0.00 -0.09 0.02 0.00 0.00 177.57 178.01 1spy h ARG 83 N 0.20 0.00 -0.65 1.57 2.43 -0.92 -2.95 114.38 114.06 1spy h ARG 83 Ca 0.03 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1spy h ARG 83 Cb 0.80 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.35 1spy h ARG 83 CO 0.06 0.00 0.00 0.00 -1.51 0.00 0.00 179.97 178.52 1spy n MET 85 N 1.05 0.00 0.00 0.00 2.81 -1.09 -4.84 117.12 115.05 1spy n MET 85 Ca 0.26 0.28 0.00 0.00 -1.81 0.00 0.00 57.70 56.42 1spy n MET 85 Cb 0.93 -0.75 0.00 0.00 -0.71 0.00 0.00 33.22 32.69 1spy n MET 85 CO 0.00 0.00 0.00 1.17 1.51 0.00 0.00 175.97 178.65 1spy n LYS 86 N -1.50 0.00 -0.20 0.03 4.81 -1.26 -4.65 118.16 115.39 1spy n LYS 86 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1spy n LYS 86 Cb 0.00 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.05 1spy n LYS 86 CO 0.00 0.00 0.00 -0.40 1.17 0.00 0.00 177.40 178.17 1spy n ASP 87 N 1.49 0.00 -2.67 3.14 5.68 -1.26 -5.12 116.55 117.80 1spy n ASP 87 Ca 0.00 -0.13 -0.05 0.00 -0.50 0.00 0.00 54.79 54.11 1spy n ASP 87 Cb 0.00 0.00 0.08 0.00 -1.14 0.00 0.00 41.12 40.06 1spy n ASP 87 CO 0.00 0.00 0.00 -0.67 -1.33 0.00 0.00 177.20 175.20 1spy n ASP 88 N -0.26 -1.37 -0.30 -1.12 -0.08 -1.26 -5.19 116.55 106.97 1spy n ASP 88 Ca 0.00 -1.88 0.15 0.00 -1.51 0.00 0.00 54.79 51.55 1spy n ASP 88 Cb 0.00 0.84 0.68 0.00 2.34 0.00 0.00 41.12 44.98 1spy n ASP 88 CO 0.00 0.00 0.00 -1.20 0.12 0.00 0.00 177.20 176.12