#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 4.32 -4.84 6.12 9.92 -1.26 -5.03 116.55 125.78 1spy n ASP 2 Ca 0.00 0.00 -0.37 0.00 -0.53 0.00 0.00 54.79 53.89 1spy n ASP 2 Cb 0.00 0.40 -0.06 0.00 -0.64 0.00 0.00 41.12 40.82 1spy n ASP 2 CO 0.00 0.00 0.00 -1.81 0.13 0.00 0.00 177.20 175.52 1spy s ASP 3 N -2.85 6.84 -0.02 -2.24 1.01 -1.26 -4.98 116.67 113.17 1spy s ASP 3 Ca 0.00 1.03 0.22 0.00 0.71 0.00 0.00 52.55 54.50 1spy s ASP 3 Cb 0.00 -2.27 -0.30 0.00 1.01 0.00 0.00 42.92 41.36 1spy s ASP 3 CO 0.00 0.23 0.51 2.30 0.21 0.00 0.00 175.17 178.42 1spy n ILE 4 N 1.37 0.17 -0.03 0.77 -5.35 -1.26 -4.12 119.36 110.90 1spy n ILE 4 Ca -0.10 -0.53 -0.01 0.00 -0.27 0.00 0.00 62.75 61.84 1spy n ILE 4 Cb 0.52 -0.08 -0.00 0.00 -1.74 0.00 0.00 39.64 38.34 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 -0.91 4.28 0.05 -1.98 -3.18 116.97 115.24 1spy h TYR 5 Ca -0.04 0.00 0.25 0.00 0.05 0.00 0.00 58.73 59.00 1spy h TYR 5 Cb 1.09 0.00 -0.14 0.00 1.01 0.00 0.00 36.73 38.69 1spy h TYR 5 CO 0.00 0.00 0.33 -0.22 -1.05 0.00 0.00 178.16 177.22 1spy h LYS 6 N -0.60 0.24 0.00 4.88 3.64 -1.99 1.94 116.57 124.67 1spy h LYS 6 Ca 0.00 -0.01 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1spy h LYS 6 Cb 0.12 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 31.88 1spy h LYS 6 CO 0.00 0.16 0.00 0.00 -2.27 0.00 0.00 179.45 177.34 1spy n ALA 7 N -2.60 1.62 0.09 5.00 0.00 -1.26 -2.42 120.51 120.94 1spy n ALA 7 Ca 0.24 0.04 -0.05 0.00 0.00 0.00 0.00 53.44 53.67 1spy n ALA 7 Cb 0.75 -1.32 -0.02 0.00 0.00 0.00 0.00 19.45 18.86 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 2.33 0.57 0.16 0.00 0.00 0.31 -3.02 119.26 119.61 1spy h ALA 8 Ca 0.00 -0.78 -0.32 0.00 0.00 0.00 0.00 54.91 53.81 1spy h ALA 8 Cb 0.30 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1spy h ALA 8 CO 0.00 1.07 -1.57 0.28 0.00 0.00 0.00 179.25 179.02 1spy h VAL 9 N 0.01 1.12 -0.53 0.00 2.07 -1.38 -3.35 116.25 114.19 1spy h VAL 9 Ca -0.01 -2.72 -0.03 0.00 0.82 0.00 0.00 66.70 64.76 1spy h VAL 9 Cb 1.53 2.80 -0.02 0.00 -1.52 0.00 0.00 31.29 34.08 1spy h VAL 9 CO 0.11 0.83 0.23 -0.33 0.02 0.00 0.00 177.57 178.43 1spy h GLU 10 N 0.09 0.79 -0.31 1.57 5.08 -1.61 -1.97 114.58 118.21 1spy h GLU 10 Ca -0.27 -0.13 0.09 0.00 -1.00 0.00 0.00 59.36 58.05 1spy h GLU 10 Cb 2.06 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 31.16 1spy h GLU 10 CO 0.18 0.68 0.40 1.96 -1.00 0.00 0.00 179.01 181.23 1spy h GLN 11 N 0.72 0.00 -6.50 2.33 4.20 -1.66 -3.40 115.11 110.80 1spy h GLN 11 Ca 0.18 0.00 -0.53 0.00 0.06 0.00 0.00 58.65 58.36 1spy h GLN 11 Cb 0.17 0.00 -0.03 0.00 0.30 0.00 0.00 27.48 27.92 1spy h GLN 11 CO -0.02 0.00 -0.01 -0.51 -0.67 0.00 0.00 178.83 177.62 1spy s LEU 12 N -7.09 4.23 0.46 1.46 1.43 -0.74 -5.09 118.68 113.34 1spy s LEU 12 Ca -0.04 1.15 0.08 0.00 -1.03 0.00 0.00 54.13 54.28 1spy s LEU 12 Cb 0.14 -3.63 0.01 0.00 0.03 0.00 0.00 46.19 42.74 1spy s LEU 12 CO 0.49 -0.03 0.47 0.42 0.23 0.00 0.00 176.35 177.93 1spy s THR 13 N -1.69 2.50 0.29 5.49 -4.23 -1.26 -4.94 115.64 111.80 1spy s THR 13 Ca 0.45 -1.25 0.02 0.00 -1.18 0.00 0.00 61.69 59.73 1spy s THR 13 Cb -0.13 -2.76 0.11 0.00 1.34 0.00 0.00 72.50 71.06 1spy s THR 13 CO 0.20 0.00 1.79 -0.08 -0.54 0.00 0.00 174.62 175.98 1spy h GLU 14 N 0.80 0.58 -0.10 3.99 4.81 -1.97 0.15 114.58 122.83 1spy h GLU 14 Ca -0.39 -0.17 -0.07 0.00 -0.13 0.00 0.00 59.36 58.61 1spy h GLU 14 Cb 1.28 -0.06 -0.01 0.00 0.63 0.00 0.00 28.75 30.58 1spy h GLU 14 CO 0.53 0.67 -0.25 1.49 -0.73 0.00 0.00 179.01 180.72 1spy h GLU 15 N 0.53 0.18 0.20 1.92 4.81 -2.01 -2.26 114.58 117.95 1spy h GLU 15 Ca 0.10 -0.05 -0.35 0.00 -0.13 0.00 0.00 59.36 58.93 1spy h GLU 15 Cb 0.49 -0.02 0.01 0.00 0.63 0.00 0.00 28.75 29.87 1spy h GLU 15 CO 0.03 0.42 -1.70 0.37 -0.73 0.00 0.00 179.01 177.40 1spy h GLN 16 N 0.16 0.42 0.00 1.92 4.15 -1.84 -3.28 115.11 116.64 1spy h GLN 16 Ca 0.03 -0.72 0.00 0.00 0.77 0.00 0.00 58.65 58.73 1spy h GLN 16 Cb 0.53 0.27 0.00 0.00 0.21 0.00 0.00 27.48 28.49 1spy h GLN 16 CO 0.04 1.34 0.00 0.87 -1.93 0.00 0.00 178.83 179.15 1spy h LYS 17 N 0.10 0.00 -0.64 1.69 1.57 -0.86 -2.54 116.57 115.89 1spy h LYS 17 Ca -0.33 0.00 0.01 0.00 -1.87 0.00 0.00 60.65 58.46 1spy h LYS 17 Cb 2.11 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 34.38 1spy h LYS 17 CO 0.19 0.00 0.41 -0.91 -0.57 0.00 0.00 179.45 178.57 1spy h ASN 18 N 0.00 0.70 -0.11 0.86 2.35 -1.47 -0.30 115.58 117.61 1spy h ASN 18 Ca 0.00 -0.01 -0.00 0.00 -0.55 0.00 0.00 56.30 55.74 1spy h ASN 18 Cb 0.15 -0.16 -0.01 0.00 0.05 0.00 0.00 38.32 38.35 1spy h ASN 18 CO 0.00 0.50 0.07 -0.08 -1.65 0.00 0.00 177.43 176.26 1spy h GLU 19 N 0.83 0.15 -0.68 0.81 4.81 -1.64 -1.71 114.58 117.14 1spy h GLU 19 Ca 0.24 -0.01 0.01 0.00 -0.13 0.00 0.00 59.36 59.47 1spy h GLU 19 Cb -0.05 -0.03 -0.03 0.00 0.63 0.00 0.00 28.75 29.26 1spy h GLU 19 CO -0.07 0.13 0.45 0.74 -0.73 0.00 0.00 179.01 179.54 1spy h PHE 20 N 0.12 0.86 -0.44 0.92 0.04 -1.57 -1.62 116.94 115.25 1spy h PHE 20 Ca 0.04 0.02 0.02 0.00 2.80 0.00 0.00 57.97 60.84 1spy h PHE 20 Cb 0.02 -0.29 -0.02 0.00 2.20 0.00 0.00 35.95 37.86 1spy h PHE 20 CO -0.06 0.54 0.29 -0.22 -0.60 0.00 0.00 178.31 178.27 1spy h LYS 21 N 0.93 0.54 0.00 1.51 3.64 -0.73 0.36 116.57 122.81 1spy h LYS 21 Ca 0.25 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.60 1spy h LYS 21 Cb -0.11 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 31.59 1spy h LYS 21 CO -0.05 0.35 0.00 0.00 -2.27 0.00 0.00 179.45 177.48 1spy n ALA 22 N -2.48 2.13 0.49 5.00 0.00 -0.66 -1.86 120.51 123.13 1spy n ALA 22 Ca 0.04 -0.03 0.05 0.00 0.00 0.00 0.00 53.44 53.50 1spy n ALA 22 Cb 0.09 -1.43 -0.03 0.00 0.00 0.00 0.00 19.45 18.08 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 -1.66 3.15 -0.09 0.00 0.00 0.19 -4.51 120.51 117.59 1spy n ALA 23 Ca 0.05 -0.37 -0.12 0.00 0.00 0.00 0.00 53.44 53.01 1spy n ALA 23 Cb 0.34 -0.38 -0.09 0.00 0.00 0.00 0.00 19.45 19.31 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 -0.78 0.00 0.29 0.00 -0.00 0.10 -4.39 117.46 112.69 1spy n PHE 24 Ca 0.03 0.00 0.17 0.00 -0.00 0.00 0.00 57.45 57.65 1spy n PHE 24 Cb 0.20 -0.73 0.80 0.00 -0.00 0.00 0.00 39.48 39.74 1spy n PHE 24 CO 0.00 0.00 0.00 0.22 -0.00 0.00 0.00 176.76 176.98 1spy h ASP 25 N 0.00 0.00 0.22 -2.13 1.82 -1.59 -1.84 116.42 112.91 1spy h ASP 25 Ca -0.42 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.22 1spy h ASP 25 Cb 1.72 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.73 1spy h ASP 25 CO -0.05 0.00 0.00 -0.38 -1.61 0.00 0.00 179.24 177.20 1spy n ILE 26 N -2.73 0.22 -2.30 2.25 5.41 -1.26 -3.13 119.36 117.82 1spy n ILE 26 Ca -0.01 0.05 -0.01 0.00 1.00 0.00 0.00 62.75 63.79 1spy n ILE 26 Cb 0.15 -0.72 0.07 0.00 -0.71 0.00 0.00 39.64 38.44 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 -1.16 0.76 -0.65 1.39 3.72 -0.69 -4.79 117.46 116.03 1spy n PHE 27 Ca 0.12 -1.42 0.02 0.00 -0.05 0.00 0.00 57.45 56.12 1spy n PHE 27 Cb 0.12 -0.22 0.32 0.00 -0.94 0.00 0.00 39.48 38.76 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 -0.35 2.42 -1.89 -4.37 0.31 -1.18 -3.75 118.33 109.52 1spy n VAL 28 Ca 0.15 -1.25 -0.33 0.00 -0.01 0.00 0.00 64.34 62.91 1spy n VAL 28 Cb 0.93 -0.35 -0.04 0.00 -0.91 0.00 0.00 33.84 33.47 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 -2.40 3.24 0.00 7.52 2.34 -1.26 -4.20 118.68 123.92 1spy s LEU 29 Ca 0.47 0.23 0.00 0.00 0.06 0.00 0.00 54.13 54.89 1spy s LEU 29 Cb 0.36 -2.53 0.00 0.00 -0.56 0.00 0.00 46.19 43.46 1spy s LEU 29 CO 0.13 -2.73 0.00 0.61 -1.06 0.00 0.00 176.35 173.30 1spy n GLY 30 N 6.15 -0.41 3.60 -3.48 0.00 -1.26 -4.82 105.19 104.95 1spy n GLY 30 Ca 0.31 -0.74 0.01 0.00 0.00 0.00 0.00 46.02 45.60 1spy n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1spy s ALA 31 N 0.00 -2.32 0.25 4.61 0.00 -1.26 -4.63 121.76 118.41 1spy s ALA 31 Ca 0.00 1.17 -0.10 0.00 0.00 0.00 0.00 51.96 53.03 1spy s ALA 31 Cb 0.00 0.09 0.36 0.00 0.00 0.00 0.00 23.12 23.57 1spy s ALA 31 CO 0.00 -0.89 1.59 1.49 0.00 0.00 0.00 175.76 177.95 1spy h GLU 32 N 2.00 0.00 0.00 0.00 4.57 -1.95 -3.40 114.58 115.80 1spy h GLU 32 Ca -0.23 -0.00 0.00 0.00 -1.18 0.00 0.00 59.36 57.95 1spy h GLU 32 Cb 1.18 -0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.77 1spy h GLU 32 CO 0.26 0.00 0.00 -0.25 -1.18 0.00 0.00 179.01 177.84 1spy n ASP 33 N -5.52 0.00 0.00 1.04 8.00 -1.26 -5.01 116.55 113.80 1spy n ASP 33 Ca 0.12 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.62 1spy n ASP 33 Cb 0.42 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.52 1spy n ASP 33 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1spy n GLY 34 N 0.00 0.00 3.27 0.44 0.00 -1.26 -5.17 105.19 102.47 1spy n GLY 34 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 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 -3.15 2.95 0.20 0.00 -4.36 -0.55 -4.16 121.20 112.13 1spy s ILE 36 Ca 0.17 -1.56 -0.26 0.00 -0.26 0.00 0.00 60.65 58.75 1spy s ILE 36 Cb 0.01 -3.03 -0.08 0.00 1.25 0.00 0.00 42.46 40.61 1spy s ILE 36 CO 0.02 -0.12 0.82 -0.55 0.24 0.00 0.00 174.94 175.35 1spy s SER 37 N -3.94 7.40 0.25 4.36 0.15 -1.25 -2.03 113.70 118.63 1spy s SER 37 Ca 0.41 1.70 -0.06 0.00 0.70 0.00 0.00 55.95 58.70 1spy s SER 37 Cb -0.02 -2.52 0.46 0.00 -1.71 0.00 0.00 66.02 62.22 1spy s SER 37 CO 0.24 0.15 1.66 0.71 1.20 0.00 0.00 173.24 177.20 1spy h THR 38 N 3.14 0.43 0.00 6.45 1.35 -1.91 1.08 112.91 123.45 1spy h THR 38 Ca -0.47 -0.06 0.00 0.00 -0.55 0.00 0.00 66.41 65.33 1spy h THR 38 Cb 1.20 0.23 0.00 0.00 -1.73 0.00 0.00 68.15 67.85 1spy h THR 38 CO 0.66 0.03 0.03 2.29 -0.25 0.00 0.00 175.52 178.28 1spy n LYS 39 N -5.25 0.12 0.02 4.72 2.85 -1.26 -1.79 118.16 117.58 1spy n LYS 39 Ca 0.14 0.62 -0.22 0.00 -1.05 0.00 0.00 58.31 57.80 1spy n LYS 39 Cb 0.47 -1.94 -0.14 0.00 -0.65 0.00 0.00 35.03 32.78 1spy n LYS 39 CO 0.00 0.00 0.00 0.93 -0.05 0.00 0.00 177.40 178.28 1spy h GLU 40 N 0.00 0.28 -0.99 -1.58 4.39 0.85 -3.36 114.58 114.17 1spy h GLU 40 Ca 0.00 -0.47 0.35 0.00 0.34 0.00 0.00 59.36 59.58 1spy h GLU 40 Cb 0.06 0.18 -0.16 0.00 -0.10 0.00 0.00 28.75 28.72 1spy h GLU 40 CO 0.00 1.23 0.50 1.25 -1.16 0.00 0.00 179.01 180.82 1spy h LEU 41 N -0.09 0.33 -0.27 1.33 6.46 -1.04 -0.33 115.31 121.70 1spy h LEU 41 Ca -0.37 0.23 0.04 0.00 -0.12 0.00 0.00 57.88 57.65 1spy h LEU 41 Cb 1.93 0.23 -0.06 0.00 -0.73 0.00 0.00 40.66 42.02 1spy h LEU 41 CO 0.08 -0.28 -0.45 1.23 -0.62 0.00 0.00 178.44 178.40 1spy h GLY 42 N 0.16 -1.18 1.07 3.75 0.00 -1.70 0.83 103.07 105.99 1spy h GLY 42 Ca 0.76 0.73 0.04 0.00 0.00 0.00 0.00 47.33 48.86 1spy h GLY 42 CO -0.70 -0.24 0.52 0.50 0.00 0.00 0.00 176.54 176.62 1spy h LYS 43 N -0.37 0.92 0.00 4.80 1.79 -1.30 -0.97 116.57 121.44 1spy h LYS 43 Ca 0.05 -0.06 -0.08 0.00 -2.18 0.00 0.00 60.65 58.38 1spy h LYS 43 Cb 0.51 -0.21 -0.01 0.00 -1.58 0.00 0.00 32.23 30.94 1spy h LYS 43 CO -0.45 0.61 -0.39 0.28 -1.08 0.00 0.00 179.45 178.41 1spy h VAL 44 N 0.95 1.19 0.05 0.50 2.07 -0.52 -2.01 116.25 118.47 1spy h VAL 44 Ca 0.32 -1.40 -0.00 0.00 0.82 0.00 0.00 66.70 66.44 1spy h VAL 44 Cb 0.09 1.77 0.00 0.00 -1.52 0.00 0.00 31.29 31.64 1spy h VAL 44 CO -0.10 0.39 -0.02 0.24 0.02 0.00 0.00 177.57 178.09 1spy h MET 45 N 0.00 -0.07 0.00 1.57 2.86 0.19 -3.13 114.93 116.35 1spy h MET 45 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1spy h MET 45 Cb 0.74 0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.42 1spy h MET 45 CO 0.05 0.54 0.00 2.89 1.06 0.00 0.00 176.91 181.45 1spy n ARG 46 N -4.80 0.76 0.09 1.72 1.85 -0.84 -2.43 116.66 113.00 1spy n ARG 46 Ca -0.08 0.00 -0.13 0.00 -1.00 0.00 0.00 57.85 56.64 1spy n ARG 46 Cb 0.31 -1.41 -0.12 0.00 -1.05 0.00 0.00 32.46 30.19 1spy n ARG 46 CO 0.00 0.00 0.00 0.52 -0.01 0.00 0.00 177.63 178.14 1spy h MET 47 N 0.00 0.20 0.00 2.89 2.86 -1.30 -3.32 114.93 116.25 1spy h MET 47 Ca 0.00 -0.32 -0.12 0.00 -2.06 0.00 0.00 59.70 57.20 1spy h MET 47 Cb 0.00 0.12 -0.02 0.00 0.06 0.00 0.00 31.60 31.76 1spy h MET 47 CO 0.00 1.14 -1.49 1.28 1.06 0.00 0.00 176.91 178.90 1spy n LEU 48 N -3.50 0.65 0.00 1.22 4.32 -1.18 -4.94 117.00 113.57 1spy n LEU 48 Ca -0.06 0.28 0.00 0.00 -0.02 0.00 0.00 56.01 56.21 1spy n LEU 48 Cb 0.98 0.07 0.00 0.00 -1.62 0.00 0.00 43.42 42.85 1spy n LEU 48 CO 0.52 0.07 0.00 0.61 -1.22 0.00 0.00 177.39 177.37 1spy n GLY 49 N 1.36 0.19 3.29 -0.72 0.00 -1.23 -5.17 105.19 102.91 1spy n GLY 49 Ca -0.09 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.75 1spy n GLY 49 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1spy s GLN 50 N 0.00 1.16 -0.37 1.61 2.00 -1.02 -4.99 119.66 118.06 1spy s GLN 50 Ca 0.00 -1.39 0.14 0.00 -2.00 0.00 0.00 55.36 52.11 1spy s GLN 50 Cb 0.00 -1.03 0.41 0.00 0.80 0.00 0.00 33.01 33.18 1spy s GLN 50 CO 0.00 0.19 0.88 0.09 -0.50 0.00 0.00 175.29 175.95 1spy n ASN 51 N 0.17 1.72 -4.73 6.67 4.13 -1.26 -3.62 115.26 118.34 1spy n ASN 51 Ca -0.12 -2.98 -0.41 0.00 1.68 0.00 0.00 54.58 52.74 1spy n ASN 51 Cb 0.58 -0.56 -0.03 0.00 -1.54 0.00 0.00 39.78 38.23 1spy n ASN 51 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1spy s PRO 52 N -2.92 4.50 0.64 3.52 0.04 -1.26 -5.00 135.00 134.51 1spy s PRO 52 Ca 0.35 1.83 -0.16 0.00 0.04 0.00 0.00 61.00 63.06 1spy s PRO 52 Cb 0.40 -3.27 -0.01 0.00 0.04 0.00 0.00 34.50 31.67 1spy s PRO 52 CO -0.04 -0.09 1.13 0.99 0.04 0.00 0.00 177.00 179.03 1spy s THR 53 N 0.12 3.11 0.07 1.26 2.01 -1.26 -4.94 115.64 116.00 1spy s THR 53 Ca 0.53 0.56 -0.16 0.00 0.31 0.00 0.00 61.69 62.93 1spy s THR 53 Cb -0.32 -3.10 -0.16 0.00 0.01 0.00 0.00 72.50 68.94 1spy s THR 53 CO 0.35 -0.28 1.28 1.55 -0.69 0.00 0.00 174.62 176.84 1spy h PRO 54 N 0.26 0.62 0.00 4.92 0.13 -2.00 -2.67 132.00 133.27 1spy h PRO 54 Ca -0.48 -0.47 -0.00 0.00 -0.87 0.00 0.00 66.00 64.18 1spy h PRO 54 Cb 1.26 0.09 -0.00 0.00 0.13 0.00 0.00 31.00 32.47 1spy h PRO 54 CO 0.54 1.09 -0.00 1.49 -0.23 0.00 0.00 178.00 180.89 1spy h GLU 55 N 0.29 0.00 0.20 0.86 4.81 -2.02 -2.31 114.58 116.40 1spy h GLU 55 Ca -0.02 0.00 -0.30 0.00 -0.13 0.00 0.00 59.36 58.90 1spy h GLU 55 Cb 1.16 0.00 0.02 0.00 0.63 0.00 0.00 28.75 30.56 1spy h GLU 55 CO 0.11 0.00 -1.41 0.93 -0.73 0.00 0.00 179.01 177.91 1spy h GLU 56 N 0.00 0.42 -0.09 1.92 4.39 -1.92 -3.32 114.58 115.98 1spy h GLU 56 Ca -0.00 -0.72 0.01 0.00 0.34 0.00 0.00 59.36 58.99 1spy h GLU 56 Cb 0.00 0.27 -0.02 0.00 -0.10 0.00 0.00 28.75 28.90 1spy h GLU 56 CO 0.00 1.34 -0.13 -0.07 -1.16 0.00 0.00 179.01 178.99 1spy h LEU 57 N -0.03 -0.44 -1.93 1.33 -0.00 -1.06 0.43 115.31 113.61 1spy h LEU 57 Ca -0.26 0.06 0.43 0.00 -0.00 0.00 0.00 57.88 58.10 1spy h LEU 57 Cb 2.00 0.18 -0.07 0.00 -0.00 0.00 0.00 40.66 42.77 1spy h LEU 57 CO 0.20 -0.10 1.06 1.56 -0.00 0.00 0.00 178.44 181.16 1spy h GLN 58 N -0.10 0.02 0.00 1.13 1.08 -1.73 1.67 115.11 117.18 1spy h GLN 58 Ca 0.02 -0.00 -0.03 0.00 -1.45 0.00 0.00 58.65 57.19 1spy h GLN 58 Cb 0.15 -0.01 -0.00 0.00 -0.05 0.00 0.00 27.48 27.57 1spy h GLN 58 CO -0.13 0.01 -0.13 1.49 -0.95 0.00 0.00 178.83 179.12 1spy h GLU 59 N 0.02 0.00 0.06 1.46 4.81 -0.26 -2.49 114.58 118.19 1spy h GLU 59 Ca 0.72 0.00 -0.35 0.00 -0.13 0.00 0.00 59.36 59.61 1spy h GLU 59 Cb 2.82 0.00 -0.04 0.00 0.63 0.00 0.00 28.75 32.16 1spy h GLU 59 CO -0.05 0.13 -2.01 -1.33 -0.73 0.00 0.00 179.01 175.02 1spy n MET 60 N -3.80 0.70 0.25 1.92 2.81 0.56 -4.08 117.12 115.49 1spy n MET 60 Ca -0.02 0.23 0.09 0.00 -1.81 0.00 0.00 57.70 56.20 1spy n MET 60 Cb 0.24 -1.69 0.66 0.00 -0.71 0.00 0.00 33.22 31.71 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 0.85 -0.21 2.02 2.04 -1.18 -0.62 117.51 120.44 1spy h ILE 61 Ca -0.42 -0.42 -0.00 0.00 1.00 0.00 0.00 64.86 65.02 1spy h ILE 61 Cb 2.03 1.24 -0.01 0.00 -0.74 0.00 0.00 36.82 39.34 1spy h ILE 61 CO 0.06 0.11 0.13 -0.78 0.00 0.00 0.00 178.15 177.66 1spy h ASP 62 N 0.00 0.24 0.20 1.72 1.82 -1.60 0.82 116.42 119.63 1spy h ASP 62 Ca -0.00 -0.01 -0.15 0.00 -0.39 0.00 0.00 57.03 56.48 1spy h ASP 62 Cb 0.23 -0.06 -0.03 0.00 0.68 0.00 0.00 39.33 40.16 1spy h ASP 62 CO 0.01 0.19 -1.95 1.21 -1.61 0.00 0.00 179.24 177.10 1spy n GLU 63 N -4.49 0.66 -0.06 0.28 2.13 -0.70 -3.93 120.64 114.53 1spy n GLU 63 Ca 0.00 -0.04 -0.19 0.00 0.66 0.00 0.00 57.16 57.59 1spy n GLU 63 Cb 0.08 -1.59 -0.13 0.00 0.27 0.00 0.00 31.44 30.07 1spy n GLU 63 CO 0.00 0.00 0.00 0.28 -0.41 0.00 0.00 177.13 177.00 1spy h VAL 64 N 0.00 1.28 -1.88 6.31 2.07 -0.63 -3.36 116.25 120.03 1spy h VAL 64 Ca -0.20 -2.31 -0.74 0.00 0.82 0.00 0.00 66.70 64.27 1spy h VAL 64 Cb 1.50 2.80 -0.26 0.00 -1.52 0.00 0.00 31.29 33.80 1spy h VAL 64 CO 0.02 0.53 0.99 0.47 0.02 0.00 0.00 177.57 179.60 1spy n ASP 65 N -4.35 7.42 0.22 0.57 8.00 0.28 -4.64 116.55 124.05 1spy n ASP 65 Ca -0.22 -3.76 0.09 0.00 0.71 0.00 0.00 54.79 51.60 1spy n ASP 65 Cb 0.67 -1.09 0.52 0.00 -0.02 0.00 0.00 41.12 41.20 1spy n ASP 65 CO 0.00 0.00 0.00 -0.08 -0.39 0.00 0.00 177.20 176.73 1spy h GLU 66 N 2.98 0.00 0.00 -1.24 4.81 -1.70 -3.36 114.58 116.08 1spy h GLU 66 Ca 0.55 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.77 1spy h GLU 66 Cb 0.11 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.48 1spy h GLU 66 CO 1.38 0.24 -0.15 -3.47 -0.73 0.00 0.00 179.01 176.28 1spy n ASP 67 N -3.65 -0.03 0.00 1.04 2.03 -1.26 -5.02 116.55 109.67 1spy n ASP 67 Ca -0.01 -1.31 0.00 0.00 0.52 0.00 0.00 54.79 53.99 1spy n ASP 67 Cb 0.37 -0.04 0.00 0.00 -0.72 0.00 0.00 41.12 40.73 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 0.01 0.93 0.00 0.27 0.00 -1.26 -5.03 105.19 100.11 1spy n GLY 68 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.01 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 -0.86 0.00 -3.56 1.61 7.64 -1.26 -4.93 113.62 112.25 1spy n SER 69 Ca 0.00 0.00 -0.24 0.00 1.01 0.00 0.00 58.87 59.64 1spy n SER 69 Cb 0.00 0.00 -0.03 0.00 -1.01 0.00 0.00 64.21 63.17 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 0.00 -0.46 3.19 0.23 0.00 -1.26 -4.89 105.19 102.00 1spy n GLY 70 Ca 0.00 0.06 -0.13 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.82 0.03 0.06 2.61 -4.23 -1.26 -3.00 115.64 107.03 1spy s THR 71 Ca 0.45 -0.22 0.03 0.00 -1.18 0.00 0.00 61.69 60.78 1spy s THR 71 Cb -0.26 -0.47 -0.04 0.00 1.34 0.00 0.00 72.50 73.07 1spy s THR 71 CO 0.56 -0.12 0.02 0.68 -0.54 0.00 0.00 174.62 175.22 1spy s VAL 72 N -0.47 4.20 0.00 2.29 -7.23 -0.86 -4.86 120.40 113.47 1spy s VAL 72 Ca -0.06 -0.82 0.00 0.00 -1.81 0.00 0.00 61.98 59.29 1spy s VAL 72 Cb -0.04 -2.98 0.00 0.00 0.56 0.00 0.00 36.38 33.93 1spy s VAL 72 CO 0.02 0.19 0.00 -0.67 -0.31 0.00 0.00 175.10 174.33 1spy n ASP 73 N 0.76 1.58 0.05 4.85 -0.08 -1.26 -1.48 116.55 120.96 1spy n ASP 73 Ca -0.11 -0.61 0.02 0.00 -1.51 0.00 0.00 54.79 52.58 1spy n ASP 73 Cb 0.52 0.00 0.37 0.00 2.34 0.00 0.00 41.12 44.35 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 0.48 0.42 -0.09 -0.67 3.57 -1.98 0.38 116.94 119.06 1spy h PHE 74 Ca 0.00 -0.03 -0.04 0.00 3.53 0.00 0.00 57.97 61.43 1spy h PHE 74 Cb 0.00 -0.13 -0.00 0.00 2.79 0.00 0.00 35.95 38.61 1spy h PHE 74 CO 0.00 0.41 -0.11 0.22 -2.23 0.00 0.00 178.31 176.60 1spy h ASP 75 N 0.41 0.25 0.06 0.41 3.58 -1.98 -2.67 116.42 116.48 1spy h ASP 75 Ca 0.09 -0.51 -0.00 0.00 0.42 0.00 0.00 57.03 57.03 1spy h ASP 75 Cb 0.24 -0.07 0.00 0.00 1.72 0.00 0.00 39.33 41.22 1spy h ASP 75 CO 0.00 0.71 -0.03 -0.33 -2.88 0.00 0.00 179.24 176.71 1spy h GLU 76 N -0.21 -0.08 -0.33 0.28 5.08 -1.88 -3.22 114.58 114.23 1spy h GLU 76 Ca 0.01 0.01 0.05 0.00 -1.00 0.00 0.00 59.36 58.42 1spy h GLU 76 Cb 0.65 0.02 -0.08 0.00 0.50 0.00 0.00 28.75 29.83 1spy h GLU 76 CO 0.03 0.52 -0.53 0.35 -1.00 0.00 0.00 179.01 178.38 1spy h PHE 77 N -0.88 -1.58 -0.87 4.33 3.57 -0.37 0.09 116.94 121.24 1spy h PHE 77 Ca -0.01 0.07 0.19 0.00 3.53 0.00 0.00 57.97 61.76 1spy h PHE 77 Cb 0.63 0.73 -0.16 0.00 2.79 0.00 0.00 35.95 39.94 1spy h PHE 77 CO 0.15 -0.50 -0.13 -0.07 -2.23 0.00 0.00 178.31 175.53 1spy h LEU 78 N -0.44 -0.66 -1.27 0.59 3.38 -1.60 0.88 115.31 116.19 1spy h LEU 78 Ca 0.08 0.25 0.01 0.00 0.09 0.00 0.00 57.88 58.31 1spy h LEU 78 Cb 0.62 0.49 -0.04 0.00 0.09 0.00 0.00 40.66 41.82 1spy h LEU 78 CO -0.55 -0.28 0.50 0.58 0.09 0.00 0.00 178.44 178.79 1spy h VAL 79 N 0.02 1.17 -0.06 1.22 2.07 -1.03 -0.95 116.25 118.69 1spy h VAL 79 Ca 0.45 -0.34 -0.03 0.00 0.82 0.00 0.00 66.70 67.59 1spy h VAL 79 Cb 0.75 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.60 1spy h VAL 79 CO -0.85 0.18 -0.12 0.24 0.02 0.00 0.00 177.57 177.04 1spy h MET 80 N 1.00 0.09 0.04 1.57 2.86 0.19 0.18 114.93 120.86 1spy h MET 80 Ca 0.28 -0.02 -0.00 0.00 -2.06 0.00 0.00 59.70 57.91 1spy h MET 80 Cb -0.08 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 31.57 1spy h MET 80 CO -0.07 0.22 -0.02 0.52 1.06 0.00 0.00 176.91 178.62 1spy h MET 81 N 0.09 -0.05 0.00 1.72 2.07 -0.38 -3.17 114.93 115.21 1spy h MET 81 Ca 0.02 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.65 1spy h MET 81 Cb 0.28 0.01 0.00 0.00 -1.87 0.00 0.00 31.60 30.02 1spy h MET 81 CO 0.02 0.62 0.00 -0.39 1.07 0.00 0.00 176.91 178.23 1spy h VAL 82 N -0.84 0.00 0.00 -2.22 -1.51 -1.25 -1.21 116.25 109.23 1spy h VAL 82 Ca -0.01 -0.23 0.00 0.00 -1.23 0.00 0.00 66.70 65.24 1spy h VAL 82 Cb 0.69 1.07 0.00 0.00 -2.13 0.00 0.00 31.29 30.93 1spy h VAL 82 CO 0.01 0.00 0.00 -1.14 -1.23 0.00 0.00 177.57 175.21 1spy n ARG 83 N -2.74 0.25 0.00 5.19 3.00 0.04 -3.47 116.66 118.92 1spy n ARG 83 Ca -0.00 0.21 0.00 0.00 -0.00 0.00 0.00 57.85 58.06 1spy n ARG 83 Cb 0.18 -1.80 0.00 0.00 0.00 0.00 0.00 32.46 30.85 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 -0.59 1.19 0.23 0.00 -1.94 -0.69 -4.89 119.30 112.62 1spy s MET 85 Ca 0.00 -0.41 0.00 0.00 -1.71 0.00 0.00 55.69 53.57 1spy s MET 85 Cb 0.00 -1.97 0.00 0.00 2.01 0.00 0.00 34.83 34.87 1spy s MET 85 CO 0.00 -2.00 0.00 1.17 -0.01 0.00 0.00 175.02 174.18 1spy n LYS 86 N -3.46 -4.18 -0.39 2.03 4.81 -1.26 -4.54 118.16 111.17 1spy n LYS 86 Ca 0.13 3.05 0.37 0.00 -0.87 0.00 0.00 58.31 60.99 1spy n LYS 86 Cb 0.60 -3.25 0.74 0.00 0.02 0.00 0.00 35.03 33.14 1spy n LYS 86 CO 0.00 0.00 0.00 -0.44 1.17 0.00 0.00 177.40 178.13 1spy h ASP 87 N 2.83 0.04 -0.91 3.14 5.19 -2.04 -3.28 116.42 121.39 1spy h ASP 87 Ca 0.00 0.01 -0.50 0.00 -0.62 0.00 0.00 57.03 55.92 1spy h ASP 87 Cb 0.00 0.01 -0.08 0.00 0.18 0.00 0.00 39.33 39.44 1spy h ASP 87 CO 0.00 -0.00 1.34 -0.62 -3.12 0.00 0.00 179.24 176.83 1spy s ASP 88 N -4.94 6.03 0.00 6.45 2.15 -1.26 -5.21 116.67 119.88 1spy s ASP 88 Ca -0.05 -1.37 0.29 0.00 0.43 0.00 0.00 52.55 51.84 1spy s ASP 88 Cb 0.24 -2.57 1.19 0.00 -0.30 0.00 0.00 42.92 41.48 1spy s ASP 88 CO 0.82 -1.95 1.83 -1.20 -0.17 0.00 0.00 175.17 174.50