#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 3.23 0.02 6.12 -1.08 -1.26 -4.95 116.67 118.75 1spy s ASP 2 Ca 0.00 -0.51 0.00 0.00 -0.52 0.00 0.00 52.55 51.52 1spy s ASP 2 Cb 0.00 -1.27 0.00 0.00 -1.46 0.00 0.00 42.92 40.19 1spy s ASP 2 CO 0.00 0.19 0.00 0.47 0.52 0.00 0.00 175.17 176.35 1spy n ASP 3 N 3.34 -8.56 -0.04 -0.34 8.00 -1.26 -4.94 116.55 112.75 1spy n ASP 3 Ca -0.18 1.79 0.02 0.00 0.71 0.00 0.00 54.79 57.13 1spy n ASP 3 Cb 0.53 -4.83 -0.14 0.00 -0.02 0.00 0.00 41.12 36.65 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 1.88 0.49 0.14 0.53 -5.35 -1.26 -4.35 119.36 111.43 1spy n ILE 4 Ca 0.00 -0.56 0.01 0.00 -0.27 0.00 0.00 62.75 61.93 1spy n ILE 4 Cb 0.00 -0.17 0.11 0.00 -1.74 0.00 0.00 39.64 37.83 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 -0.00 4.28 0.05 -2.01 -3.13 116.97 116.15 1spy h TYR 5 Ca -0.19 0.00 0.00 0.00 0.05 0.00 0.00 58.73 58.59 1spy h TYR 5 Cb 1.36 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 39.10 1spy h TYR 5 CO 0.00 0.59 0.00 -0.22 -1.05 0.00 0.00 178.16 177.48 1spy h LYS 6 N 0.00 0.00 0.00 4.88 3.64 -1.93 -1.21 116.57 121.94 1spy h LYS 6 Ca -0.01 0.00 -0.18 0.00 -1.27 0.00 0.00 60.65 59.19 1spy h LYS 6 Cb 1.28 0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 33.08 1spy h LYS 6 CO 0.08 0.00 -0.87 0.00 -2.27 0.00 0.00 179.45 176.38 1spy h ALA 7 N 2.00 0.45 -0.65 5.00 0.00 -1.79 -2.89 119.26 121.38 1spy h ALA 7 Ca 0.00 -0.79 0.13 0.00 0.00 0.00 0.00 54.91 54.25 1spy h ALA 7 Cb 0.00 -0.12 -0.10 0.00 0.00 0.00 0.00 17.79 17.58 1spy h ALA 7 CO -0.00 1.07 0.14 0.00 0.00 0.00 0.00 179.25 180.47 1spy h ALA 8 N 1.15 0.80 0.00 0.00 0.00 -1.29 -0.18 119.26 119.74 1spy h ALA 8 Ca -0.01 0.15 -0.02 0.00 0.00 0.00 0.00 54.91 55.02 1spy h ALA 8 Cb 1.66 0.20 -0.00 0.00 0.00 0.00 0.00 17.79 19.65 1spy h ALA 8 CO 0.11 -0.32 -0.76 0.28 0.00 0.00 0.00 179.25 178.56 1spy h VAL 9 N 0.26 0.09 0.00 0.00 2.07 -1.64 -3.27 116.25 113.76 1spy h VAL 9 Ca 0.35 -1.15 -0.06 0.00 0.82 0.00 0.00 66.70 66.67 1spy h VAL 9 Cb 0.55 1.72 -0.01 0.00 -1.52 0.00 0.00 31.29 32.03 1spy h VAL 9 CO -0.45 0.05 -0.26 -0.08 0.02 0.00 0.00 177.57 176.85 1spy h GLU 10 N 0.00 0.00 0.14 1.57 4.57 -0.89 -3.21 114.58 116.76 1spy h GLU 10 Ca -0.02 0.00 -0.31 0.00 -1.18 0.00 0.00 59.36 57.85 1spy h GLU 10 Cb 1.07 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.66 1spy h GLU 10 CO 0.01 0.26 -1.58 1.96 -1.18 0.00 0.00 179.01 178.48 1spy h GLN 11 N 0.00 0.31 -7.03 1.92 7.50 -1.19 -3.47 115.11 113.16 1spy h GLN 11 Ca -0.00 -0.52 -0.56 0.00 0.50 0.00 0.00 58.65 58.06 1spy h GLN 11 Cb 0.79 0.19 0.16 0.00 0.05 0.00 0.00 27.48 28.68 1spy h GLN 11 CO 0.03 1.25 0.41 1.28 -1.50 0.00 0.00 178.83 180.31 1spy n LEU 12 N -3.77 5.40 -4.81 1.46 4.77 -1.21 -5.02 117.00 113.82 1spy n LEU 12 Ca -0.25 0.83 -0.22 0.00 -0.03 0.00 0.00 56.01 56.33 1spy n LEU 12 Cb 0.98 -1.51 -0.05 0.00 -2.33 0.00 0.00 43.42 40.51 1spy n LEU 12 CO 0.45 -1.21 -0.09 0.42 -1.33 0.00 0.00 177.39 175.63 1spy s THR 13 N -1.41 2.70 0.15 -5.08 -4.23 -1.26 -4.92 115.64 101.58 1spy s THR 13 Ca 0.80 -1.51 -0.26 0.00 -1.18 0.00 0.00 61.69 59.55 1spy s THR 13 Cb -0.39 -3.01 -0.00 0.00 1.34 0.00 0.00 72.50 70.43 1spy s THR 13 CO 0.42 -0.05 1.59 -0.08 -0.54 0.00 0.00 174.62 175.97 1spy h GLU 14 N 1.25 -0.35 -1.04 3.99 4.81 -1.97 0.22 114.58 121.49 1spy h GLU 14 Ca -0.42 0.02 0.27 0.00 -0.13 0.00 0.00 59.36 59.10 1spy h GLU 14 Cb 1.26 0.08 -0.11 0.00 0.63 0.00 0.00 28.75 30.61 1spy h GLU 14 CO 0.62 -0.24 0.65 0.93 -0.73 0.00 0.00 179.01 180.25 1spy h GLU 15 N -0.37 0.43 -0.05 1.92 5.08 -2.00 0.86 114.58 120.46 1spy h GLU 15 Ca 0.12 -0.03 -0.13 0.00 -1.00 0.00 0.00 59.36 58.33 1spy h GLU 15 Cb 0.57 -0.10 0.01 0.00 0.50 0.00 0.00 28.75 29.73 1spy h GLU 15 CO -0.46 0.28 -0.47 1.96 -1.00 0.00 0.00 179.01 179.32 1spy h GLN 16 N 0.44 0.40 -0.85 2.33 4.20 -1.10 -3.19 115.11 117.35 1spy h GLN 16 Ca 0.63 -0.37 0.02 0.00 0.06 0.00 0.00 58.65 58.99 1spy h GLN 16 Cb 1.48 0.09 -0.04 0.00 0.30 0.00 0.00 27.48 29.30 1spy h GLN 16 CO -0.38 1.02 0.56 0.87 -0.67 0.00 0.00 178.83 180.24 1spy h LYS 17 N -0.09 1.09 -0.21 1.46 6.56 0.14 -1.36 116.57 124.16 1spy h LYS 17 Ca -0.05 -0.07 -0.01 0.00 -1.06 0.00 0.00 60.65 59.47 1spy h LYS 17 Cb 1.15 -0.25 -0.01 0.00 -0.57 0.00 0.00 32.23 32.55 1spy h LYS 17 CO 0.09 0.72 0.09 -0.91 -2.06 0.00 0.00 179.45 177.39 1spy h ASN 18 N 1.13 0.26 0.62 0.86 2.35 -0.96 0.24 115.58 120.07 1spy h ASN 18 Ca 0.32 -0.02 -0.03 0.00 -0.55 0.00 0.00 56.30 56.02 1spy h ASN 18 Cb -0.09 -0.07 0.01 0.00 0.05 0.00 0.00 38.32 38.22 1spy h ASN 18 CO -0.08 0.24 -0.30 -0.33 -1.65 0.00 0.00 177.43 175.32 1spy h GLU 19 N 0.29 -0.80 -0.27 0.81 3.07 -1.24 -1.33 114.58 115.12 1spy h GLU 19 Ca 0.08 0.05 -0.03 0.00 -0.50 0.00 0.00 59.36 58.96 1spy h GLU 19 Cb 0.06 0.18 -0.01 0.00 -0.84 0.00 0.00 28.75 28.14 1spy h GLU 19 CO -0.01 -0.53 0.04 0.74 -1.40 0.00 0.00 179.01 177.85 1spy h PHE 20 N -1.22 0.39 0.03 4.33 0.04 -1.40 -2.11 116.94 117.00 1spy h PHE 20 Ca -0.08 -0.02 -0.00 0.00 2.80 0.00 0.00 57.97 60.66 1spy h PHE 20 Cb 0.64 -0.12 0.00 0.00 2.20 0.00 0.00 35.95 38.67 1spy h PHE 20 CO 0.00 0.37 -0.02 -0.22 -0.60 0.00 0.00 178.31 177.85 1spy h LYS 21 N 0.39 -0.04 0.51 1.51 3.64 -0.51 0.85 116.57 122.91 1spy h LYS 21 Ca 0.09 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.45 1spy h LYS 21 Cb 0.20 0.01 0.01 0.00 -0.41 0.00 0.00 32.23 32.03 1spy h LYS 21 CO 0.00 0.12 -0.25 0.00 -2.27 0.00 0.00 179.45 177.06 1spy h ALA 22 N 0.76 -0.69 -0.55 5.00 0.00 -0.96 1.04 119.26 123.86 1spy h ALA 22 Ca -0.00 -0.16 0.10 0.00 0.00 0.00 0.00 54.91 54.85 1spy h ALA 22 Cb 0.18 0.27 -0.03 0.00 0.00 0.00 0.00 17.79 18.21 1spy h ALA 22 CO 0.01 -0.88 0.37 0.00 0.00 0.00 0.00 179.25 178.75 1spy h ALA 23 N -0.23 2.10 0.22 0.00 0.00 -1.38 -1.87 119.26 118.10 1spy h ALA 23 Ca -0.07 -0.01 -0.30 0.00 0.00 0.00 0.00 54.91 54.53 1spy h ALA 23 Cb 0.54 -0.06 0.03 0.00 0.00 0.00 0.00 17.79 18.30 1spy h ALA 23 CO 0.12 -0.23 -1.36 0.35 0.00 0.00 0.00 179.25 178.12 1spy h PHE 24 N 0.31 0.83 0.00 0.00 3.04 -0.24 -3.22 116.94 117.66 1spy h PHE 24 Ca 0.26 -0.61 0.00 0.00 3.98 0.00 0.00 57.97 61.60 1spy h PHE 24 Cb 0.59 -0.03 0.00 0.00 2.56 0.00 0.00 35.95 39.07 1spy h PHE 24 CO -0.00 1.52 0.00 -3.47 -2.02 0.00 0.00 178.31 174.34 1spy n ASP 25 N -3.81 0.56 -0.01 0.41 -0.08 0.35 -1.36 116.55 112.61 1spy n ASP 25 Ca -0.18 0.73 0.03 0.00 -1.51 0.00 0.00 54.79 53.86 1spy n ASP 25 Cb 1.03 -0.81 0.15 0.00 2.34 0.00 0.00 41.12 43.83 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 -2.22 0.01 -1.77 5.18 5.41 -0.81 -3.26 119.36 121.90 1spy n ILE 26 Ca -0.01 -0.01 0.04 0.00 1.00 0.00 0.00 62.75 63.77 1spy n ILE 26 Cb 0.08 -0.07 0.06 0.00 -0.71 0.00 0.00 39.64 38.99 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 -0.56 0.00 -0.30 1.39 3.01 -0.46 -4.79 117.46 115.75 1spy n PHE 27 Ca 0.04 -0.44 -0.04 0.00 1.01 0.00 0.00 57.45 58.02 1spy n PHE 27 Cb 0.02 -0.10 0.19 0.00 -0.01 0.00 0.00 39.48 39.58 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 -0.42 2.05 -0.32 -4.37 0.31 -1.20 -4.37 118.33 110.00 1spy n VAL 28 Ca 0.06 -1.04 0.34 0.00 -0.01 0.00 0.00 64.34 63.70 1spy n VAL 28 Cb 0.73 -0.50 0.72 0.00 -0.91 0.00 0.00 33.84 33.89 1spy n VAL 28 CO 0.00 0.00 0.00 0.17 -1.32 0.00 0.00 176.83 175.68 1spy h LEU 29 N 1.84 0.05 -7.03 7.52 8.10 -1.86 -3.36 115.31 120.57 1spy h LEU 29 Ca 0.18 0.01 -0.28 0.00 0.11 0.00 0.00 57.88 57.90 1spy h LEU 29 Cb 1.78 0.00 -0.35 0.00 -0.44 0.00 0.00 40.66 41.66 1spy h LEU 29 CO 0.49 0.01 -0.60 -0.83 -4.11 0.00 0.00 178.44 173.40 1spy s GLY 30 N -3.95 -0.02 0.00 0.17 0.00 -1.26 -5.14 107.32 97.12 1spy s GLY 30 Ca -0.05 0.54 0.00 0.00 0.00 0.00 0.00 44.72 45.21 1spy s GLY 30 CO 0.81 1.98 0.00 0.00 0.00 0.00 0.00 173.10 175.88 1spy n ALA 31 N 5.33 0.00 0.17 3.20 0.00 -1.26 -4.60 120.51 123.36 1spy n ALA 31 Ca -0.05 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.28 1spy n ALA 31 Cb 0.50 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.89 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 -0.56 -0.30 0.00 4.39 -1.95 -3.43 114.58 112.72 1spy h GLU 32 Ca 0.00 0.04 -0.15 0.00 0.34 0.00 0.00 59.36 59.59 1spy h GLU 32 Cb 0.00 0.13 -0.15 0.00 -0.10 0.00 0.00 28.75 28.63 1spy h GLU 32 CO 0.00 -0.37 -0.37 -0.40 -1.16 0.00 0.00 179.01 176.71 1spy n ASP 33 N -4.12 -2.61 0.00 1.42 5.75 -1.26 -4.96 116.55 110.77 1spy n ASP 33 Ca -0.07 -2.64 0.00 0.00 -0.01 0.00 0.00 54.79 52.07 1spy n ASP 33 Cb 0.27 1.48 0.00 0.00 -1.03 0.00 0.00 41.12 41.84 1spy n ASP 33 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1spy n GLY 34 N 2.10 1.19 3.27 6.12 0.00 -1.26 -5.07 105.19 111.55 1spy n GLY 34 Ca 0.10 0.00 -0.17 0.00 0.00 0.00 0.00 46.02 45.96 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 1.73 0.19 0.00 -4.36 -0.81 -4.19 121.20 110.92 1spy s ILE 36 Ca 0.16 -2.18 -0.27 0.00 -0.26 0.00 0.00 60.65 58.10 1spy s ILE 36 Cb -0.01 -2.27 -0.08 0.00 1.25 0.00 0.00 42.46 41.35 1spy s ILE 36 CO 0.03 -0.43 0.84 -0.44 0.24 0.00 0.00 174.94 175.18 1spy s SER 37 N -3.39 7.48 0.36 4.36 0.01 -1.26 -1.63 113.70 119.62 1spy s SER 37 Ca 0.27 1.75 0.16 0.00 1.31 0.00 0.00 55.95 59.44 1spy s SER 37 Cb 0.01 -2.54 1.09 0.00 0.21 0.00 0.00 66.02 64.79 1spy s SER 37 CO 0.10 0.18 1.70 0.71 0.41 0.00 0.00 173.24 176.34 1spy h THR 38 N 3.29 0.38 0.00 1.44 1.35 -1.51 1.87 112.91 119.73 1spy h THR 38 Ca -0.46 -0.13 0.00 0.00 -0.55 0.00 0.00 66.41 65.27 1spy h THR 38 Cb 1.20 -0.02 0.00 0.00 -1.73 0.00 0.00 68.15 67.60 1spy h THR 38 CO 0.67 0.07 0.00 0.29 -0.25 0.00 0.00 175.52 176.30 1spy n LYS 39 N -4.88 0.11 0.02 4.72 5.02 -1.26 -2.39 118.16 119.50 1spy n LYS 39 Ca 0.30 0.47 -0.22 0.00 -2.02 0.00 0.00 58.31 56.84 1spy n LYS 39 Cb 0.96 -1.76 -0.14 0.00 -0.02 0.00 0.00 35.03 34.07 1spy n LYS 39 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 1spy h GLU 40 N 0.00 0.29 -0.99 1.97 4.39 0.26 -3.35 114.58 117.15 1spy h GLU 40 Ca 0.00 -0.49 0.35 0.00 0.34 0.00 0.00 59.36 59.56 1spy h GLU 40 Cb 0.16 0.18 -0.16 0.00 -0.10 0.00 0.00 28.75 28.83 1spy h GLU 40 CO 0.00 1.24 0.50 1.25 -1.16 0.00 0.00 179.01 180.84 1spy h LEU 41 N -0.13 0.34 -0.43 1.33 6.46 -1.33 0.19 115.31 121.73 1spy h LEU 41 Ca -0.34 0.22 0.07 0.00 -0.12 0.00 0.00 57.88 57.72 1spy h LEU 41 Cb 1.90 0.22 -0.09 0.00 -0.73 0.00 0.00 40.66 41.96 1spy h LEU 41 CO 0.09 -0.27 -0.42 1.23 -0.62 0.00 0.00 178.44 178.46 1spy h GLY 42 N 0.17 -0.50 2.00 3.75 0.00 -1.69 0.84 103.07 107.64 1spy h GLY 42 Ca 0.76 0.53 -0.01 0.00 0.00 0.00 0.00 47.33 48.61 1spy h GLY 42 CO -0.69 -0.18 -0.06 0.50 0.00 0.00 0.00 176.54 176.10 1spy h LYS 43 N -0.30 0.00 0.00 4.80 6.56 -0.86 -0.82 116.57 125.95 1spy h LYS 43 Ca 0.15 0.00 -0.04 0.00 -1.06 0.00 0.00 60.65 59.70 1spy h LYS 43 Cb 0.58 0.00 -0.01 0.00 -0.57 0.00 0.00 32.23 32.23 1spy h LYS 43 CO -0.59 0.06 -0.20 0.28 -2.06 0.00 0.00 179.45 176.95 1spy h VAL 44 N 0.00 0.35 0.16 0.50 2.07 0.86 -2.91 116.25 117.28 1spy h VAL 44 Ca -0.00 -1.45 -0.24 0.00 0.82 0.00 0.00 66.70 65.83 1spy h VAL 44 Cb 0.15 2.14 0.03 0.00 -1.52 0.00 0.00 31.29 32.08 1spy h VAL 44 CO 0.01 0.19 -1.02 0.24 0.02 0.00 0.00 177.57 177.02 1spy h MET 45 N 0.00 0.41 0.00 1.57 2.86 0.15 -3.27 114.93 116.65 1spy h MET 45 Ca -0.00 -0.65 -0.01 0.00 -2.06 0.00 0.00 59.70 56.98 1spy h MET 45 Cb 1.12 0.24 -0.00 0.00 0.06 0.00 0.00 31.60 33.02 1spy h MET 45 CO 0.03 1.30 -0.02 0.07 1.06 0.00 0.00 176.91 179.34 1spy h ARG 46 N -0.14 0.00 0.00 1.72 -0.00 -1.27 -1.90 114.38 112.79 1spy h ARG 46 Ca -0.17 0.00 0.00 0.00 -0.00 0.00 0.00 59.98 59.81 1spy h ARG 46 Cb 1.78 0.00 0.00 0.00 -0.00 0.00 0.00 29.97 31.75 1spy h ARG 46 CO 0.19 0.02 0.00 0.52 -0.00 0.00 0.00 179.97 180.71 1spy h MET 47 N 0.00 0.00 0.00 0.08 2.86 -1.56 -3.13 114.93 113.18 1spy h MET 47 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1spy h MET 47 Cb 0.70 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.36 1spy h MET 47 CO 0.00 0.00 -0.97 1.28 1.06 0.00 0.00 176.91 178.28 1spy n LEU 48 N -2.55 0.11 0.00 1.22 4.32 -1.06 -5.03 117.00 114.01 1spy n LEU 48 Ca 0.02 -0.17 0.00 0.00 -0.02 0.00 0.00 56.01 55.84 1spy n LEU 48 Cb 0.31 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.11 1spy n LEU 48 CO 0.25 0.03 0.00 0.61 -1.22 0.00 0.00 177.39 177.06 1spy n GLY 49 N 1.77 3.59 3.54 -0.72 0.00 -0.76 -5.09 105.19 107.52 1spy n GLY 49 Ca -0.00 -0.81 -0.56 0.00 0.00 0.00 0.00 46.02 44.65 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 0.54 -3.20 1.61 3.00 -0.91 -4.71 117.38 113.70 1spy n GLN 50 Ca 0.00 0.19 -0.23 0.00 -0.01 0.00 0.00 57.00 56.96 1spy n GLN 50 Cb 0.00 -1.75 -0.06 0.00 0.00 0.00 0.00 30.24 28.43 1spy n GLN 50 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.06 177.15 1spy n ASN 51 N 1.97 0.89 -2.60 1.08 3.02 -1.26 -2.71 115.26 115.65 1spy n ASN 51 Ca 0.19 -2.90 0.00 0.00 -0.03 0.00 0.00 54.58 51.84 1spy n ASN 51 Cb 0.13 -0.63 0.00 0.00 -0.61 0.00 0.00 39.78 38.67 1spy n ASN 51 CO 0.00 0.00 0.00 -0.81 -2.62 0.00 0.00 177.26 173.83 1spy n PRO 52 N 0.96 -0.19 -4.29 3.52 -0.04 -1.26 -5.07 135.00 128.62 1spy n PRO 52 Ca 0.23 0.00 -0.23 0.00 -0.04 0.00 0.00 63.50 63.46 1spy n PRO 52 Cb 0.55 0.00 -0.08 0.00 -0.04 0.00 0.00 33.50 33.93 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 -0.72 3.20 0.01 0.52 -4.23 -1.26 -5.02 115.64 108.15 1spy s THR 53 Ca 0.00 -1.94 0.24 0.00 -1.18 0.00 0.00 61.69 58.81 1spy s THR 53 Cb 0.00 -2.80 0.25 0.00 1.34 0.00 0.00 72.50 71.29 1spy s THR 53 CO 0.00 -0.33 1.77 1.55 -0.54 0.00 0.00 174.62 177.07 1spy h PRO 54 N 1.87 0.00 -0.20 3.99 0.13 -1.99 -2.33 132.00 133.47 1spy h PRO 54 Ca -0.44 0.00 -0.21 0.00 -0.87 0.00 0.00 66.00 64.49 1spy h PRO 54 Cb 1.25 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.39 1spy h PRO 54 CO 0.61 0.20 -0.69 1.49 -0.23 0.00 0.00 178.00 179.38 1spy h GLU 55 N 0.00 0.82 0.00 0.86 4.81 -2.02 -3.19 114.58 115.86 1spy h GLU 55 Ca -0.00 -0.61 -0.06 0.00 -0.13 0.00 0.00 59.36 58.56 1spy h GLU 55 Cb 0.83 0.11 -0.01 0.00 0.63 0.00 0.00 28.75 30.31 1spy h GLU 55 CO 0.03 1.23 -0.51 0.93 -0.73 0.00 0.00 179.01 179.95 1spy h GLU 56 N 0.57 0.00 0.00 1.92 5.08 -1.97 -3.31 114.58 116.87 1spy h GLU 56 Ca -0.03 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.33 1spy h GLU 56 Cb 1.31 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.56 1spy h GLU 56 CO 0.15 0.21 0.00 -0.11 -1.00 0.00 0.00 179.01 178.26 1spy n LEU 57 N -3.05 0.05 -0.30 1.33 7.94 -0.88 -2.44 117.00 119.65 1spy n LEU 57 Ca 0.01 0.86 0.11 0.00 -1.11 0.00 0.00 56.01 55.88 1spy n LEU 57 Cb 0.64 -0.45 0.25 0.00 0.53 0.00 0.00 43.42 44.40 1spy n LEU 57 CO 0.38 -0.45 0.85 1.56 -1.11 0.00 0.00 177.39 178.62 1spy h GLN 58 N 0.00 0.09 -0.84 1.96 1.08 -1.73 0.46 115.11 116.12 1spy h GLN 58 Ca 0.00 -0.01 0.17 0.00 -1.45 0.00 0.00 58.65 57.37 1spy h GLN 58 Cb 0.00 -0.02 -0.11 0.00 -0.05 0.00 0.00 27.48 27.30 1spy h GLN 58 CO 0.00 0.06 0.38 1.49 -0.95 0.00 0.00 178.83 179.81 1spy h GLU 59 N 0.09 0.47 0.08 1.46 4.57 -1.64 0.36 114.58 119.98 1spy h GLU 59 Ca 0.53 -0.03 -0.22 0.00 -1.18 0.00 0.00 59.36 58.46 1spy h GLU 59 Cb 1.05 -0.11 0.02 0.00 -0.16 0.00 0.00 28.75 29.56 1spy h GLU 59 CO -0.77 0.31 -0.92 1.98 -1.18 0.00 0.00 179.01 178.43 1spy h MET 60 N 0.49 0.48 -0.28 1.92 4.05 0.18 -3.28 114.93 118.49 1spy h MET 60 Ca 0.49 -0.62 -0.03 0.00 -0.28 0.00 0.00 59.70 59.25 1spy h MET 60 Cb 0.80 0.20 -0.02 0.00 -0.80 0.00 0.00 31.60 31.79 1spy h MET 60 CO -0.44 1.25 0.02 0.82 0.23 0.00 0.00 176.91 178.80 1spy h ILE 61 N -0.01 1.16 -0.33 1.77 2.04 -0.23 -1.97 117.51 119.94 1spy h ILE 61 Ca -0.14 -0.59 0.07 0.00 1.00 0.00 0.00 64.86 65.20 1spy h ILE 61 Cb 1.64 0.92 -0.08 0.00 -0.74 0.00 0.00 36.82 38.56 1spy h ILE 61 CO 0.18 0.20 -0.31 0.44 0.00 0.00 0.00 178.15 178.66 1spy h ASP 62 N 0.40 -1.02 0.76 1.72 3.32 -0.38 2.21 116.42 123.43 1spy h ASP 62 Ca 0.09 0.18 0.00 0.00 0.02 0.00 0.00 57.03 57.32 1spy h ASP 62 Cb 0.23 0.47 0.00 0.00 0.22 0.00 0.00 39.33 40.25 1spy h ASP 62 CO 0.00 -0.32 -0.26 -1.84 -1.72 0.00 0.00 179.24 175.11 1spy n GLU 63 N -5.41 0.01 -0.07 3.56 -0.00 -1.15 -3.90 120.64 113.68 1spy n GLU 63 Ca -0.00 0.00 -0.16 0.00 -0.00 0.00 0.00 57.16 57.01 1spy n GLU 63 Cb 0.33 -1.51 -0.14 0.00 -0.00 0.00 0.00 31.44 30.13 1spy n GLU 63 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.13 177.41 1spy n VAL 64 N -1.52 1.56 0.45 3.84 0.31 -0.22 -4.24 118.33 118.51 1spy n VAL 64 Ca 0.06 -0.69 -0.05 0.00 -0.01 0.00 0.00 64.34 63.65 1spy n VAL 64 Cb 0.34 -1.23 0.05 0.00 -0.91 0.00 0.00 33.84 32.09 1spy n VAL 64 CO 0.00 0.00 0.00 -0.90 -1.32 0.00 0.00 176.83 174.61 1spy n ASP 65 N -3.17 3.09 -2.07 4.52 5.75 0.73 -4.58 116.55 120.82 1spy n ASP 65 Ca -0.35 -2.39 -0.13 0.00 -0.01 0.00 0.00 54.79 51.91 1spy n ASP 65 Cb 1.05 -0.58 -0.16 0.00 -1.03 0.00 0.00 41.12 40.40 1spy n ASP 65 CO 0.00 0.00 0.00 -1.84 -0.11 0.00 0.00 177.20 175.25 1spy n GLU 66 N 0.09 1.99 -0.20 0.11 -0.00 -1.26 -3.46 120.64 117.92 1spy n GLU 66 Ca 0.14 -1.01 0.00 0.00 -0.00 0.00 0.00 57.16 56.29 1spy n GLU 66 Cb 0.77 -2.01 0.00 0.00 -0.00 0.00 0.00 31.44 30.19 1spy n GLU 66 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.13 176.88 1spy n ASP 67 N 2.57 0.00 0.00 -1.84 8.00 -1.26 -5.08 116.55 118.94 1spy n ASP 67 Ca 0.43 -1.21 0.00 0.00 0.71 0.00 0.00 54.79 54.72 1spy n ASP 67 Cb 0.86 -0.04 0.00 0.00 -0.02 0.00 0.00 41.12 41.91 1spy n ASP 67 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1spy n GLY 68 N 0.00 -1.41 2.66 0.44 0.00 -1.22 -5.07 105.19 100.59 1spy n GLY 68 Ca 0.00 0.71 -0.04 0.00 0.00 0.00 0.00 46.02 46.69 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 -1.22 -0.38 1.61 3.41 -1.26 -4.97 113.62 110.80 1spy n SER 69 Ca 0.00 -1.76 0.00 0.00 -0.26 0.00 0.00 58.87 56.85 1spy n SER 69 Cb 0.00 0.87 0.00 0.00 -0.26 0.00 0.00 64.21 64.82 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 1.07 0.95 2.85 5.00 0.00 -1.26 -4.98 105.19 108.82 1spy n GLY 70 Ca -0.02 -0.56 -0.14 0.00 0.00 0.00 0.00 46.02 45.30 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 -2.77 -0.05 0.15 2.61 -4.23 -1.26 -1.18 115.64 108.91 1spy s THR 71 Ca 0.00 0.18 0.06 0.00 -1.18 0.00 0.00 61.69 60.75 1spy s THR 71 Cb 0.00 -0.15 -0.04 0.00 1.34 0.00 0.00 72.50 73.65 1spy s THR 71 CO 0.00 0.07 0.02 0.68 -0.54 0.00 0.00 174.62 174.85 1spy s VAL 72 N 0.99 3.91 0.54 2.29 -7.23 -0.65 -4.81 120.40 115.44 1spy s VAL 72 Ca -0.08 -1.27 0.06 0.00 -1.81 0.00 0.00 61.98 58.88 1spy s VAL 72 Cb -0.11 -2.94 0.04 0.00 0.56 0.00 0.00 36.38 33.92 1spy s VAL 72 CO -0.04 -0.06 0.42 -1.81 -0.31 0.00 0.00 175.10 173.30 1spy s ASP 73 N -2.82 4.67 0.34 4.85 1.11 -1.26 -1.93 116.67 121.63 1spy s ASP 73 Ca 0.28 -1.20 0.22 0.00 0.18 0.00 0.00 52.55 52.03 1spy s ASP 73 Cb -0.10 0.34 1.19 0.00 1.07 0.00 0.00 42.92 45.42 1spy s ASP 73 CO 0.19 -1.08 1.66 0.15 1.18 0.00 0.00 175.17 177.27 1spy h PHE 74 N 0.75 0.00 0.13 4.23 3.57 -1.98 0.16 116.94 123.80 1spy h PHE 74 Ca -0.37 0.00 -0.34 0.00 3.53 0.00 0.00 57.97 60.79 1spy h PHE 74 Cb 1.30 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 40.03 1spy h PHE 74 CO 0.92 0.00 -1.78 0.22 -2.23 0.00 0.00 178.31 175.43 1spy h ASP 75 N 0.00 0.45 0.00 0.41 3.58 -1.95 -3.32 116.42 115.59 1spy h ASP 75 Ca 0.00 -0.77 -0.08 0.00 0.42 0.00 0.00 57.03 56.60 1spy h ASP 75 Cb 0.07 -0.15 -0.01 0.00 1.72 0.00 0.00 39.33 40.96 1spy h ASP 75 CO 0.00 1.67 -0.45 -0.33 -2.88 0.00 0.00 179.24 177.25 1spy h GLU 76 N 0.08 0.00 -0.78 0.28 4.39 -1.61 -3.08 114.58 113.86 1spy h GLU 76 Ca -0.34 0.00 0.18 0.00 0.34 0.00 0.00 59.36 59.54 1spy h GLU 76 Cb 2.05 0.00 -0.14 0.00 -0.10 0.00 0.00 28.75 30.57 1spy h GLU 76 CO 0.14 0.96 -0.00 0.35 -1.16 0.00 0.00 179.01 179.30 1spy h PHE 77 N -1.00 -0.06 -0.38 4.33 3.57 -1.23 0.20 116.94 122.37 1spy h PHE 77 Ca -0.12 0.06 -0.05 0.00 3.53 0.00 0.00 57.97 61.38 1spy h PHE 77 Cb 1.08 0.15 -0.01 0.00 2.79 0.00 0.00 35.95 39.95 1spy h PHE 77 CO 0.20 -0.26 0.03 1.25 -2.23 0.00 0.00 178.31 177.30 1spy h LEU 78 N 0.09 0.64 -0.46 0.59 5.85 -1.71 -2.76 115.31 117.56 1spy h LEU 78 Ca 0.43 -0.29 0.09 0.00 0.84 0.00 0.00 57.88 58.95 1spy h LEU 78 Cb 0.76 -0.17 -0.08 0.00 0.37 0.00 0.00 40.66 41.55 1spy h LEU 78 CO -0.69 0.77 -0.00 0.58 -0.34 0.00 0.00 178.44 178.75 1spy h VAL 79 N 0.49 0.64 -0.92 1.05 2.07 -0.59 1.10 116.25 120.10 1spy h VAL 79 Ca 0.11 -0.04 0.08 0.00 0.82 0.00 0.00 66.70 67.68 1spy h VAL 79 Cb 0.42 0.52 -0.06 0.00 -1.52 0.00 0.00 31.29 30.65 1spy h VAL 79 CO 0.01 0.02 0.59 0.24 0.02 0.00 0.00 177.57 178.46 1spy h MET 80 N 0.11 0.95 0.16 1.57 2.86 -0.93 -1.49 114.93 118.16 1spy h MET 80 Ca 0.23 -0.06 -0.30 0.00 -2.06 0.00 0.00 59.70 57.51 1spy h MET 80 Cb 0.34 -0.21 0.02 0.00 0.06 0.00 0.00 31.60 31.80 1spy h MET 80 CO -0.38 0.63 -1.30 0.52 1.06 0.00 0.00 176.91 177.44 1spy h MET 81 N 0.98 0.45 0.00 1.72 2.86 -0.63 -2.62 114.93 117.69 1spy h MET 81 Ca 0.41 -0.70 0.00 0.00 -2.06 0.00 0.00 59.70 57.36 1spy h MET 81 Cb 0.31 0.25 0.00 0.00 0.06 0.00 0.00 31.60 32.22 1spy h MET 81 CO -0.17 1.32 0.00 1.55 1.06 0.00 0.00 176.91 180.67 1spy n VAL 82 N -3.67 1.00 -0.10 -2.22 3.14 0.36 -1.47 118.33 115.37 1spy n VAL 82 Ca -0.12 0.47 -0.15 0.00 -2.96 0.00 0.00 64.34 61.58 1spy n VAL 82 Cb 1.03 -1.43 -0.14 0.00 -1.06 0.00 0.00 33.84 32.24 1spy n VAL 82 CO 0.00 0.00 0.00 -1.14 -6.46 0.00 0.00 176.83 169.23 1spy n ARG 83 N -2.17 0.67 -0.21 1.45 0.63 -0.63 -4.23 116.66 112.18 1spy n ARG 83 Ca 0.00 0.11 0.06 0.00 -0.92 0.00 0.00 57.85 57.10 1spy n ARG 83 Cb 0.13 -1.55 0.17 0.00 0.45 0.00 0.00 32.46 31.65 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 -1.52 3.23 0.26 0.00 -1.94 -0.54 -4.74 119.30 114.05 1spy s MET 85 Ca 0.25 1.65 0.00 0.00 -1.71 0.00 0.00 55.69 55.88 1spy s MET 85 Cb 0.13 -4.27 0.00 0.00 2.01 0.00 0.00 34.83 32.70 1spy s MET 85 CO 0.16 -1.99 0.00 1.17 -0.01 0.00 0.00 175.02 174.36 1spy n LYS 86 N 8.58 -2.26 -3.85 2.03 3.00 -1.26 -4.90 118.16 119.49 1spy n LYS 86 Ca 0.26 1.50 -0.25 0.00 -0.00 0.00 0.00 58.31 59.82 1spy n LYS 86 Cb 0.46 -2.76 -0.02 0.00 0.00 0.00 0.00 35.03 32.71 1spy n LYS 86 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1spy s ASP 87 N -5.77 4.69 0.01 3.14 -1.08 -1.26 -5.04 116.67 111.36 1spy s ASP 87 Ca 0.00 -1.11 -0.34 0.00 -0.52 0.00 0.00 52.55 50.58 1spy s ASP 87 Cb 0.00 0.04 -0.13 0.00 -1.46 0.00 0.00 42.92 41.37 1spy s ASP 87 CO 0.00 -0.91 1.72 -0.67 0.52 0.00 0.00 175.17 175.83 1spy n ASP 88 N -1.63 3.16 -0.45 -0.34 2.03 -1.26 -5.22 116.55 112.85 1spy n ASP 88 Ca -0.00 1.03 0.14 0.00 0.52 0.00 0.00 54.79 56.48 1spy n ASP 88 Cb 0.64 -1.37 0.56 0.00 -0.72 0.00 0.00 41.12 40.22 1spy n ASP 88 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08