#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 -6.55 -4.78 7.83 -0.08 -1.26 -4.92 116.55 106.79 1spy n ASP 2 Ca 0.00 0.79 -0.36 0.00 -1.51 0.00 0.00 54.79 53.72 1spy n ASP 2 Cb 0.00 -2.38 -0.07 0.00 2.34 0.00 0.00 41.12 41.00 1spy n ASP 2 CO 0.00 0.00 0.00 -1.81 0.12 0.00 0.00 177.20 175.51 1spy s ASP 3 N -0.75 6.21 -0.02 1.67 1.01 -1.26 -4.96 116.67 118.58 1spy s ASP 3 Ca -0.03 0.31 0.02 0.00 0.71 0.00 0.00 52.55 53.57 1spy s ASP 3 Cb 0.00 -2.06 -0.03 0.00 1.01 0.00 0.00 42.92 41.85 1spy s ASP 3 CO 0.17 0.28 0.02 2.30 0.21 0.00 0.00 175.17 178.15 1spy n ILE 4 N 2.86 0.13 0.31 0.77 -5.35 -1.26 -4.59 119.36 112.23 1spy n ILE 4 Ca -0.18 -0.09 0.19 0.00 -0.27 0.00 0.00 62.75 62.41 1spy n ILE 4 Cb 0.53 -0.70 0.93 0.00 -1.74 0.00 0.00 39.64 38.67 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 -0.40 4.28 0.05 -2.01 -2.43 116.97 116.46 1spy h TYR 5 Ca -0.05 0.00 0.07 0.00 0.05 0.00 0.00 58.73 58.80 1spy h TYR 5 Cb 0.96 0.00 -0.02 0.00 1.01 0.00 0.00 36.73 38.68 1spy h TYR 5 CO 0.00 0.00 0.27 1.57 -1.05 0.00 0.00 178.16 178.95 1spy h LYS 6 N 0.00 0.22 -0.20 4.88 2.10 -2.00 -0.22 116.57 121.35 1spy h LYS 6 Ca 0.00 -0.01 -0.06 0.00 -2.00 0.00 0.00 60.65 58.57 1spy h LYS 6 Cb 0.21 -0.05 -0.01 0.00 -0.90 0.00 0.00 32.23 31.48 1spy h LYS 6 CO 0.00 0.14 -0.16 0.00 -2.00 0.00 0.00 179.45 177.43 1spy h ALA 7 N 1.79 1.36 -0.51 0.07 0.00 -1.76 -2.40 119.26 117.80 1spy h ALA 7 Ca 0.18 -0.26 0.13 0.00 0.00 0.00 0.00 54.91 54.97 1spy h ALA 7 Cb 0.43 -0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.09 1spy h ALA 7 CO -0.03 0.44 0.36 0.00 0.00 0.00 0.00 179.25 180.02 1spy h ALA 8 N 1.53 2.37 0.20 0.00 0.00 -1.20 -1.10 119.26 121.06 1spy h ALA 8 Ca 0.06 -0.01 -0.31 0.00 0.00 0.00 0.00 54.91 54.64 1spy h ALA 8 Cb 0.47 0.01 0.02 0.00 0.00 0.00 0.00 17.79 18.30 1spy h ALA 8 CO 0.03 -0.51 -1.41 0.28 0.00 0.00 0.00 179.25 177.64 1spy h VAL 9 N 0.09 1.34 0.00 0.00 2.07 -1.52 -3.25 116.25 114.99 1spy h VAL 9 Ca 0.24 -2.83 -0.01 0.00 0.82 0.00 0.00 66.70 64.92 1spy h VAL 9 Cb 0.86 2.99 -0.00 0.00 -1.52 0.00 0.00 31.29 33.62 1spy h VAL 9 CO -0.02 0.84 -0.05 -0.33 0.02 0.00 0.00 177.57 178.03 1spy h GLU 10 N 0.12 0.00 -0.00 1.57 5.08 -1.14 -1.65 114.58 118.55 1spy h GLU 10 Ca -0.22 0.00 -0.18 0.00 -1.00 0.00 0.00 59.36 57.97 1spy h GLU 10 Cb 2.09 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 31.33 1spy h GLU 10 CO 0.24 0.05 -0.81 1.96 -1.00 0.00 0.00 179.01 179.45 1spy h GLN 11 N 0.00 0.11 -7.14 2.33 4.20 -1.47 -3.44 115.11 109.69 1spy h GLN 11 Ca -0.00 -0.11 -0.48 0.00 0.06 0.00 0.00 58.65 58.12 1spy h GLN 11 Cb 0.11 0.03 0.01 0.00 0.30 0.00 0.00 27.48 27.93 1spy h GLN 11 CO 0.01 0.86 0.34 -0.51 -0.67 0.00 0.00 178.83 178.85 1spy s LEU 12 N -7.37 3.65 0.00 1.46 1.43 -0.62 -5.08 118.68 112.14 1spy s LEU 12 Ca -0.02 1.50 0.00 0.00 -1.03 0.00 0.00 54.13 54.58 1spy s LEU 12 Cb 0.11 -4.43 0.00 0.00 0.03 0.00 0.00 46.19 41.90 1spy s LEU 12 CO 0.81 -0.56 0.00 0.35 0.23 0.00 0.00 176.35 177.17 1spy n THR 13 N -1.56 0.00 -0.13 5.49 -2.24 -1.26 -4.95 114.28 109.63 1spy n THR 13 Ca 0.06 0.00 -0.11 0.00 -2.27 0.00 0.00 64.05 61.73 1spy n THR 13 Cb 0.54 -0.81 -0.02 0.00 -2.10 0.00 0.00 70.33 67.94 1spy n THR 13 CO 0.00 0.00 0.00 -0.08 -0.57 0.00 0.00 175.07 174.42 1spy h GLU 14 N 0.00 0.73 0.00 -0.78 4.81 -1.98 -2.45 114.58 114.91 1spy h GLU 14 Ca 0.00 -0.29 -0.02 0.00 -0.13 0.00 0.00 59.36 58.92 1spy h GLU 14 Cb 0.00 -0.04 -0.00 0.00 0.63 0.00 0.00 28.75 29.34 1spy h GLU 14 CO 0.00 0.89 -0.10 1.49 -0.73 0.00 0.00 179.01 180.57 1spy h GLU 15 N 0.53 0.00 0.00 1.92 4.22 -1.98 0.21 114.58 119.48 1spy h GLU 15 Ca 0.09 0.00 -0.18 0.00 0.08 0.00 0.00 59.36 59.35 1spy h GLU 15 Cb 0.63 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.86 1spy h GLU 15 CO 0.04 0.10 -0.86 1.96 -2.18 0.00 0.00 179.01 178.06 1spy h GLN 16 N 0.00 0.00 0.00 1.92 1.08 -1.85 -2.89 115.11 113.37 1spy h GLN 16 Ca -0.00 0.00 -0.13 0.00 -1.45 0.00 0.00 58.65 57.07 1spy h GLN 16 Cb 0.23 0.00 -0.02 0.00 -0.05 0.00 0.00 27.48 27.64 1spy h GLN 16 CO 0.01 0.83 -0.70 -0.22 -0.95 0.00 0.00 178.83 177.80 1spy h LYS 17 N 0.00 0.00 0.00 1.46 3.64 -0.89 -3.16 116.57 117.63 1spy h LYS 17 Ca -0.02 -0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.35 1spy h LYS 17 Cb 1.65 0.00 -0.00 0.00 -0.41 0.00 0.00 32.23 33.47 1spy h LYS 17 CO 0.11 1.00 -0.03 -2.95 -2.27 0.00 0.00 179.45 175.31 1spy h ASN 18 N -0.99 0.00 0.57 4.20 -1.07 -1.13 -1.25 115.58 115.90 1spy h ASN 18 Ca -0.19 0.00 -0.24 0.00 0.07 0.00 0.00 56.30 55.94 1spy h ASN 18 Cb 1.17 0.00 -0.00 0.00 -2.07 0.00 0.00 38.32 37.42 1spy h ASN 18 CO -0.11 0.03 -1.07 -0.08 0.07 0.00 0.00 177.43 176.27 1spy h GLU 19 N 0.00 0.27 0.01 4.14 4.81 -1.62 -3.08 114.58 119.11 1spy h GLU 19 Ca -0.00 -0.37 -0.20 0.00 -0.13 0.00 0.00 59.36 58.66 1spy h GLU 19 Cb 0.11 0.12 -0.02 0.00 0.63 0.00 0.00 28.75 29.59 1spy h GLU 19 CO 0.00 1.11 -0.93 0.74 -0.73 0.00 0.00 179.01 179.21 1spy h PHE 20 N 0.12 0.07 -0.42 0.92 0.04 -1.26 -3.24 116.94 113.16 1spy h PHE 20 Ca -0.09 -0.05 -0.10 0.00 2.80 0.00 0.00 57.97 60.53 1spy h PHE 20 Cb 1.75 -0.01 -0.02 0.00 2.20 0.00 0.00 35.95 39.88 1spy h PHE 20 CO 0.05 0.94 -0.15 -0.22 -0.60 0.00 0.00 178.31 178.33 1spy h LYS 21 N 0.02 0.79 0.00 1.51 3.64 -1.31 0.62 116.57 121.84 1spy h LYS 21 Ca -0.02 -0.28 0.00 0.00 -1.27 0.00 0.00 60.65 59.07 1spy h LYS 21 Cb 1.62 -0.05 0.00 0.00 -0.41 0.00 0.00 32.23 33.38 1spy h LYS 21 CO 0.13 0.89 0.00 0.00 -2.27 0.00 0.00 179.45 178.20 1spy n ALA 22 N -2.49 2.09 0.00 5.00 0.00 -1.16 -2.19 120.51 121.75 1spy n ALA 22 Ca 0.01 -0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.35 1spy n ALA 22 Cb 0.39 -1.30 0.00 0.00 0.00 0.00 0.00 19.45 18.54 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 -1.14 1.89 -0.12 0.00 0.00 -0.76 -4.64 120.51 115.74 1spy n ALA 23 Ca 0.11 0.00 -0.26 0.00 0.00 0.00 0.00 53.44 53.30 1spy n ALA 23 Cb 0.11 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.45 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 -1.16 0.42 0.33 0.00 -0.00 0.14 -4.21 117.46 112.98 1spy n PHE 24 Ca 0.00 0.16 0.21 0.00 -0.00 0.00 0.00 57.45 57.82 1spy n PHE 24 Cb 0.00 -1.04 1.11 0.00 -0.00 0.00 0.00 39.48 39.54 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 -0.84 0.00 0.17 -2.13 1.82 -1.68 -0.13 116.42 113.63 1spy h ASP 25 Ca -0.56 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.08 1spy h ASP 25 Cb 1.57 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.58 1spy h ASP 25 CO -0.29 0.00 0.00 -0.38 -1.61 0.00 0.00 179.24 176.96 1spy n ILE 26 N -3.16 0.32 -0.93 2.25 5.41 -1.26 -2.28 119.36 119.71 1spy n ILE 26 Ca -0.03 0.08 0.09 0.00 1.00 0.00 0.00 62.75 63.89 1spy n ILE 26 Cb 0.14 -0.82 0.14 0.00 -0.71 0.00 0.00 39.64 38.39 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 0.13 -0.29 1.39 3.01 -0.06 -4.64 117.46 115.84 1spy n PHE 27 Ca 0.09 -0.92 -0.01 0.00 1.01 0.00 0.00 57.45 57.62 1spy n PHE 27 Cb 0.09 -0.16 0.22 0.00 -0.01 0.00 0.00 39.48 39.63 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 -1.18 1.98 -0.31 -4.37 0.31 -0.97 -3.98 118.33 109.80 1spy n VAL 28 Ca 0.15 -1.00 0.14 0.00 -0.01 0.00 0.00 64.34 63.62 1spy n VAL 28 Cb 0.63 -0.45 0.30 0.00 -0.91 0.00 0.00 33.84 33.41 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 2.11 -0.15 -8.06 7.52 8.10 -1.83 -3.35 115.31 119.65 1spy h LEU 29 Ca 0.12 0.23 -0.67 0.00 0.11 0.00 0.00 57.88 57.67 1spy h LEU 29 Cb 1.68 0.34 -0.35 0.00 -0.44 0.00 0.00 40.66 41.90 1spy h LEU 29 CO 0.44 -0.24 -0.86 -0.83 -4.11 0.00 0.00 178.44 172.83 1spy s GLY 30 N -4.09 1.39 0.00 0.17 0.00 -1.26 -5.07 107.32 98.46 1spy s GLY 30 Ca -0.12 -1.22 0.00 0.00 0.00 0.00 0.00 44.72 43.38 1spy s GLY 30 CO 0.77 0.28 0.00 0.00 0.00 0.00 0.00 173.10 174.15 1spy n ALA 31 N 4.62 0.00 -2.14 3.20 0.00 -1.26 -4.65 120.51 120.28 1spy n ALA 31 Ca -0.21 0.00 -0.00 0.00 0.00 0.00 0.00 53.44 53.23 1spy n ALA 31 Cb 0.50 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.94 1spy n ALA 31 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1spy n GLU 32 N -0.06 0.00 -2.66 0.00 0.28 -1.26 -4.92 120.64 112.01 1spy n GLU 32 Ca 0.00 -1.07 -0.06 0.00 -0.16 0.00 0.00 57.16 55.87 1spy n GLU 32 Cb 0.00 -0.10 0.10 0.00 1.43 0.00 0.00 31.44 32.88 1spy n GLU 32 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 1spy n ASP 33 N 0.14 -1.71 -4.21 -1.84 9.92 -1.26 -4.97 116.55 112.61 1spy n ASP 33 Ca -0.03 -2.29 -0.34 0.00 -0.53 0.00 0.00 54.79 51.60 1spy n ASP 33 Cb 0.78 0.95 -0.04 0.00 -0.64 0.00 0.00 41.12 42.17 1spy n ASP 33 CO 0.00 0.00 0.00 0.61 0.13 0.00 0.00 177.20 177.94 1spy n GLY 34 N -0.72 -0.36 3.53 0.44 0.00 -1.26 -4.93 105.19 101.89 1spy n GLY 34 Ca -0.08 0.13 -0.25 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.73 2.03 -0.05 0.00 -4.36 -0.90 -4.14 121.20 111.04 1spy s ILE 36 Ca 0.32 -1.87 -0.24 0.00 -0.26 0.00 0.00 60.65 58.61 1spy s ILE 36 Cb 0.04 -2.89 -0.04 0.00 1.25 0.00 0.00 42.46 40.82 1spy s ILE 36 CO 0.16 0.00 0.73 -0.55 0.24 0.00 0.00 174.94 175.52 1spy s SER 37 N -3.82 7.04 0.46 4.36 0.15 -1.26 -2.39 113.70 118.24 1spy s SER 37 Ca 0.35 1.25 0.27 0.00 0.70 0.00 0.00 55.95 58.52 1spy s SER 37 Cb 0.06 -2.43 1.33 0.00 -1.71 0.00 0.00 66.02 63.27 1spy s SER 37 CO 0.18 -0.12 1.77 0.71 1.20 0.00 0.00 173.24 176.99 1spy h THR 38 N 4.71 0.44 0.00 6.45 1.35 -1.84 1.53 112.91 125.55 1spy h THR 38 Ca -0.41 -0.07 0.00 0.00 -0.55 0.00 0.00 66.41 65.38 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 0.75 0.04 0.00 0.29 -0.25 0.00 0.00 175.52 176.34 1spy n LYS 39 N -4.44 0.04 -0.09 4.72 5.02 -1.26 -2.72 118.16 119.44 1spy n LYS 39 Ca 0.26 0.32 -0.15 0.00 -2.02 0.00 0.00 58.31 56.73 1spy n LYS 39 Cb 1.08 -1.59 -0.14 0.00 -0.02 0.00 0.00 35.03 34.37 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 -0.43 1.97 -0.58 0.52 -4.29 120.64 116.84 1spy n GLU 40 Ca 0.03 0.13 0.35 0.00 -0.42 0.00 0.00 57.16 57.25 1spy n GLU 40 Cb 0.16 -1.58 0.64 0.00 -0.57 0.00 0.00 31.44 30.09 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 0.01 0.26 -0.22 -4.62 6.46 -1.28 0.14 115.31 116.06 1spy h LEU 41 Ca -0.52 0.13 0.06 0.00 -0.12 0.00 0.00 57.88 57.43 1spy h LEU 41 Cb 2.05 0.11 -0.07 0.00 -0.73 0.00 0.00 40.66 42.02 1spy h LEU 41 CO -0.01 -0.14 -0.37 1.23 -0.62 0.00 0.00 178.44 178.54 1spy h GLY 42 N 0.12 -0.49 1.91 3.75 0.00 -1.75 0.33 103.07 106.94 1spy h GLY 42 Ca 0.79 0.46 -0.04 0.00 0.00 0.00 0.00 47.33 48.53 1spy h GLY 42 CO -0.39 -0.21 -0.15 0.50 0.00 0.00 0.00 176.54 176.28 1spy h LYS 43 N -0.39 0.11 0.00 4.80 1.57 -1.01 -1.28 116.57 120.38 1spy h LYS 43 Ca 0.11 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.87 1spy h LYS 43 Cb 0.57 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 32.87 1spy h LYS 43 CO -0.44 0.27 0.00 0.28 -0.57 0.00 0.00 179.45 178.99 1spy h VAL 44 N 0.11 0.00 0.23 0.50 2.07 -0.49 -2.56 116.25 116.10 1spy h VAL 44 Ca 0.02 -0.45 -0.34 0.00 0.82 0.00 0.00 66.70 66.75 1spy h VAL 44 Cb 0.34 1.35 0.03 0.00 -1.52 0.00 0.00 31.29 31.48 1spy h VAL 44 CO 0.02 0.00 -1.59 0.24 0.02 0.00 0.00 177.57 176.26 1spy h MET 45 N 0.00 0.48 0.00 1.57 2.86 0.74 -3.30 114.93 117.28 1spy h MET 45 Ca 0.00 -0.81 0.00 0.00 -2.06 0.00 0.00 59.70 56.83 1spy h MET 45 Cb 0.60 0.30 0.00 0.00 0.06 0.00 0.00 31.60 32.56 1spy h MET 45 CO 0.00 1.39 -0.17 2.89 1.06 0.00 0.00 176.91 182.08 1spy n ARG 46 N -3.66 0.13 -0.08 1.72 -4.01 -0.31 0.16 116.66 110.60 1spy n ARG 46 Ca -0.20 0.08 -0.09 0.00 -1.04 0.00 0.00 57.85 56.60 1spy n ARG 46 Cb 1.09 -1.63 0.05 0.00 -3.04 0.00 0.00 32.46 28.94 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 0.79 0.00 2.89 2.86 -1.53 -3.10 114.93 116.84 1spy h MET 47 Ca 0.00 -0.37 0.00 0.00 -2.06 0.00 0.00 59.70 57.27 1spy h MET 47 Cb 0.61 -0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.26 1spy h MET 47 CO 0.00 0.99 -0.98 -0.07 1.06 0.00 0.00 176.91 177.91 1spy h LEU 48 N 0.67 0.00 0.00 1.22 4.07 -1.69 -3.47 115.31 116.10 1spy h LEU 48 Ca 0.07 -0.01 0.00 0.00 0.08 0.00 0.00 57.88 58.03 1spy h LEU 48 Cb 0.85 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.59 1spy h LEU 48 CO 0.07 0.00 0.00 0.61 -1.08 0.00 0.00 178.44 178.05 1spy n GLY 49 N 1.18 0.82 2.96 0.83 0.00 -1.17 -5.15 105.19 104.65 1spy n GLY 49 Ca 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.90 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 0.13 -0.46 1.61 1.11 0.12 -4.96 119.66 117.21 1spy s GLN 50 Ca 0.00 0.01 0.05 0.00 0.01 0.00 0.00 55.36 55.43 1spy s GLN 50 Cb 0.00 0.06 0.19 0.00 -1.01 0.00 0.00 33.01 32.25 1spy s GLN 50 CO 0.00 -0.02 0.42 0.09 0.01 0.00 0.00 175.29 175.79 1spy n ASN 51 N 2.81 0.38 -4.70 5.90 3.02 -1.26 -1.17 115.26 120.25 1spy n ASN 51 Ca -0.14 -2.61 -0.29 0.00 -0.03 0.00 0.00 54.58 51.51 1spy n ASN 51 Cb 0.59 -0.61 0.16 0.00 -0.61 0.00 0.00 39.78 39.31 1spy n ASN 51 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1spy s PRO 52 N -0.54 0.77 0.16 3.52 0.04 -1.26 -5.05 135.00 132.64 1spy s PRO 52 Ca 0.32 0.32 -0.01 0.00 0.04 0.00 0.00 61.00 61.67 1spy s PRO 52 Cb 0.06 -1.79 -0.04 0.00 0.04 0.00 0.00 34.50 32.76 1spy s PRO 52 CO -0.17 -2.46 0.35 -0.08 0.04 0.00 0.00 177.00 174.68 1spy s THR 53 N -3.18 5.23 0.20 1.26 -1.32 -1.26 -5.00 115.64 111.57 1spy s THR 53 Ca 0.65 -0.30 0.00 0.00 -1.21 0.00 0.00 61.69 60.83 1spy s THR 53 Cb -0.16 -3.69 -0.07 0.00 -1.51 0.00 0.00 72.50 67.07 1spy s THR 53 CO 0.55 -0.07 1.49 1.55 -2.21 0.00 0.00 174.62 175.93 1spy h PRO 54 N 2.38 0.38 -0.81 7.08 0.13 -1.99 -2.32 132.00 136.86 1spy h PRO 54 Ca -0.47 -0.28 0.12 0.00 -0.87 0.00 0.00 66.00 64.50 1spy h PRO 54 Cb 1.18 0.05 -0.06 0.00 0.13 0.00 0.00 31.00 32.30 1spy h PRO 54 CO 0.70 0.90 0.53 0.93 -0.23 0.00 0.00 178.00 180.83 1spy h GLU 55 N 0.28 0.61 0.08 0.86 5.08 -2.02 -1.93 114.58 117.54 1spy h GLU 55 Ca -0.01 -0.04 -0.31 0.00 -1.00 0.00 0.00 59.36 58.00 1spy h GLU 55 Cb 1.19 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 30.28 1spy h GLU 55 CO 0.11 0.41 -1.65 0.93 -1.00 0.00 0.00 179.01 177.81 1spy h GLU 56 N 0.63 0.17 -0.49 2.33 5.08 -1.96 -3.26 114.58 117.09 1spy h GLU 56 Ca 0.39 -0.30 0.05 0.00 -1.00 0.00 0.00 59.36 58.50 1spy h GLU 56 Cb 0.63 0.11 -0.07 0.00 0.50 0.00 0.00 28.75 29.91 1spy h GLU 56 CO -0.15 0.97 -0.43 1.25 -1.00 0.00 0.00 179.01 179.65 1spy h LEU 57 N 0.05 -1.49 -0.08 1.33 7.12 -0.77 0.65 115.31 122.12 1spy h LEU 57 Ca -0.28 0.21 -0.00 0.00 0.13 0.00 0.00 57.88 57.94 1spy h LEU 57 Cb 2.01 0.63 -0.00 0.00 -0.53 0.00 0.00 40.66 42.77 1spy h LEU 57 CO 0.12 -0.25 0.04 1.56 -0.13 0.00 0.00 178.44 179.79 1spy h GLN 58 N -0.17 0.11 -0.54 1.25 1.08 -1.71 -0.83 115.11 114.30 1spy h GLN 58 Ca 0.08 -0.01 0.11 0.00 -1.45 0.00 0.00 58.65 57.37 1spy h GLN 58 Cb 0.38 -0.02 -0.10 0.00 -0.05 0.00 0.00 27.48 27.69 1spy h GLN 58 CO -0.55 0.17 -0.14 1.49 -0.95 0.00 0.00 178.83 178.85 1spy h GLU 59 N 0.03 -0.00 0.54 1.46 4.81 -1.30 0.28 114.58 120.40 1spy h GLU 59 Ca 0.03 0.00 -0.03 0.00 -0.13 0.00 0.00 59.36 59.23 1spy h GLU 59 Cb 0.09 0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.48 1spy h GLU 59 CO -0.00 -0.00 -0.26 0.52 -0.73 0.00 0.00 179.01 178.53 1spy h MET 60 N -0.00 -0.71 -1.01 1.92 2.86 0.48 -2.78 114.93 115.69 1spy h MET 60 Ca 0.26 0.05 0.25 0.00 -2.06 0.00 0.00 59.70 58.20 1spy h MET 60 Cb 0.39 0.16 -0.08 0.00 0.06 0.00 0.00 31.60 32.14 1spy h MET 60 CO -0.55 -0.40 0.66 0.82 1.06 0.00 0.00 176.91 178.50 1spy h ILE 61 N -0.94 0.56 0.00 -1.22 2.04 -0.63 1.38 117.51 118.70 1spy h ILE 61 Ca -0.07 -0.12 0.00 0.00 1.00 0.00 0.00 64.86 65.66 1spy h ILE 61 Cb 0.63 0.18 0.00 0.00 -0.74 0.00 0.00 36.82 36.88 1spy h ILE 61 CO 0.12 0.07 0.00 -0.67 0.00 0.00 0.00 178.15 177.67 1spy n ASP 62 N -4.54 0.25 -0.05 1.72 2.03 0.94 -0.21 116.55 116.68 1spy n ASP 62 Ca 0.23 0.56 -0.07 0.00 0.52 0.00 0.00 54.79 56.03 1spy n ASP 62 Cb 0.85 -0.61 -0.05 0.00 -0.72 0.00 0.00 41.12 40.59 1spy n ASP 62 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1spy n GLU 63 N -1.77 0.34 0.03 -0.67 1.02 0.43 -4.46 120.64 115.55 1spy n GLU 63 Ca 0.03 0.06 -0.22 0.00 -0.02 0.00 0.00 57.16 57.02 1spy n GLU 63 Cb 0.20 -1.22 -0.14 0.00 -0.02 0.00 0.00 31.44 30.26 1spy n GLU 63 CO 0.00 0.00 0.00 -0.24 1.18 0.00 0.00 177.13 178.07 1spy h VAL 64 N 0.00 0.73 -0.27 2.62 3.04 -0.18 -3.34 116.25 118.86 1spy h VAL 64 Ca -0.24 -2.41 -0.11 0.00 -1.01 0.00 0.00 66.70 62.93 1spy h VAL 64 Cb 1.38 2.59 -0.06 0.00 -2.01 0.00 0.00 31.29 33.19 1spy h VAL 64 CO -0.04 0.88 0.13 -0.67 -1.01 0.00 0.00 177.57 176.87 1spy n ASP 65 N -3.51 2.98 -1.67 3.17 2.03 0.71 -4.51 116.55 115.74 1spy n ASP 65 Ca -0.29 -2.43 -0.04 0.00 0.52 0.00 0.00 54.79 52.55 1spy n ASP 65 Cb 1.06 -0.59 -0.06 0.00 -0.72 0.00 0.00 41.12 40.81 1spy n ASP 65 CO 0.00 0.00 0.00 1.21 -1.92 0.00 0.00 177.20 176.49 1spy n GLU 66 N 0.06 1.33 -0.59 -0.67 4.07 -1.23 -3.31 120.64 120.30 1spy n GLU 66 Ca 0.15 -0.33 -0.02 0.00 -0.06 0.00 0.00 57.16 56.90 1spy n GLU 66 Cb 0.76 -1.34 -0.02 0.00 -0.06 0.00 0.00 31.44 30.78 1spy n GLU 66 CO 0.00 0.00 0.00 -3.47 -0.06 0.00 0.00 177.13 173.60 1spy n ASP 67 N 1.84 -0.34 0.00 4.31 2.03 -1.26 -5.10 116.55 118.02 1spy n ASP 67 Ca 0.14 -0.94 0.00 0.00 0.52 0.00 0.00 54.79 54.51 1spy n ASP 67 Cb 0.64 0.10 0.00 0.00 -0.72 0.00 0.00 41.12 41.14 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 0.00 2.70 2.66 0.27 0.00 -1.21 -5.12 105.19 104.49 1spy n GLY 68 Ca -0.10 -0.31 -0.04 0.00 0.00 0.00 0.00 46.02 45.57 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 -1.11 -3.34 1.61 3.41 -1.26 -4.95 113.62 107.98 1spy n SER 69 Ca 0.00 -1.62 -0.24 0.00 -0.26 0.00 0.00 58.87 56.75 1spy n SER 69 Cb 0.00 0.69 0.03 0.00 -0.26 0.00 0.00 64.21 64.67 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 1.28 -0.52 3.05 5.00 0.00 -1.26 -4.96 105.19 107.78 1spy n GLY 70 Ca -0.01 0.16 -0.13 0.00 0.00 0.00 0.00 46.02 46.04 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 -3.17 -0.04 0.16 2.61 -4.23 -1.26 -2.40 115.64 107.31 1spy s THR 71 Ca 0.43 0.14 0.04 0.00 -1.18 0.00 0.00 61.69 61.12 1spy s THR 71 Cb -0.21 -0.36 -0.04 0.00 1.34 0.00 0.00 72.50 73.24 1spy s THR 71 CO 0.54 0.06 0.22 0.68 -0.54 0.00 0.00 174.62 175.58 1spy s VAL 72 N 1.17 4.98 0.50 2.29 -7.23 -1.01 -4.90 120.40 116.21 1spy s VAL 72 Ca -0.09 -0.85 0.04 0.00 -1.81 0.00 0.00 61.98 59.27 1spy s VAL 72 Cb -0.10 -3.56 0.04 0.00 0.56 0.00 0.00 36.38 33.32 1spy s VAL 72 CO -0.08 -0.10 0.32 -0.67 -0.31 0.00 0.00 175.10 174.26 1spy n ASP 73 N -0.48 2.71 0.11 4.85 2.03 -1.26 -2.13 116.55 122.38 1spy n ASP 73 Ca -0.08 -2.78 0.08 0.00 0.52 0.00 0.00 54.79 52.53 1spy n ASP 73 Cb 0.54 0.02 0.41 0.00 -0.72 0.00 0.00 41.12 41.37 1spy n ASP 73 CO 0.00 0.00 0.00 0.33 -1.92 0.00 0.00 177.20 175.61 1spy n PHE 74 N -1.60 0.51 -0.09 -0.67 7.35 -1.26 -0.83 117.46 120.86 1spy n PHE 74 Ca -0.05 0.25 -0.19 0.00 -0.76 0.00 0.00 57.45 56.71 1spy n PHE 74 Cb 0.58 -0.91 -0.11 0.00 0.35 0.00 0.00 39.48 39.39 1spy n PHE 74 CO 0.00 0.00 0.00 -0.44 -0.76 0.00 0.00 176.76 175.56 1spy h ASP 75 N 0.00 0.00 -0.08 -2.13 5.19 -1.98 -3.29 116.42 114.13 1spy h ASP 75 Ca 0.00 -0.58 -0.12 0.00 -0.62 0.00 0.00 57.03 55.71 1spy h ASP 75 Cb 0.05 0.00 0.01 0.00 0.18 0.00 0.00 39.33 39.57 1spy h ASP 75 CO 0.00 1.31 -0.42 -0.33 -3.12 0.00 0.00 179.24 176.68 1spy h GLU 76 N -1.00 0.42 -0.42 3.56 5.08 -1.86 -2.77 114.58 117.60 1spy h GLU 76 Ca -0.24 -0.35 0.09 0.00 -1.00 0.00 0.00 59.36 57.86 1spy h GLU 76 Cb 1.16 0.07 -0.08 0.00 0.50 0.00 0.00 28.75 30.40 1spy h GLU 76 CO -0.15 0.99 -0.12 0.35 -1.00 0.00 0.00 179.01 179.08 1spy h PHE 77 N -0.04 -0.27 -0.48 4.33 3.57 -1.19 0.23 116.94 123.08 1spy h PHE 77 Ca -0.03 0.04 -0.02 0.00 3.53 0.00 0.00 57.97 61.49 1spy h PHE 77 Cb 1.08 0.18 -0.02 0.00 2.79 0.00 0.00 35.95 39.98 1spy h PHE 77 CO 0.13 -0.20 0.21 1.25 -2.23 0.00 0.00 178.31 177.46 1spy h LEU 78 N -0.02 0.65 -0.55 0.59 5.85 -1.63 -2.72 115.31 117.47 1spy h LEU 78 Ca 0.20 -0.15 0.02 0.00 0.84 0.00 0.00 57.88 58.79 1spy h LEU 78 Cb 0.33 -0.17 -0.03 0.00 0.37 0.00 0.00 40.66 41.16 1spy h LEU 78 CO -0.45 0.62 0.34 0.58 -0.34 0.00 0.00 178.44 179.20 1spy h VAL 79 N 0.64 1.07 -0.08 1.05 2.07 -0.95 -0.14 116.25 119.92 1spy h VAL 79 Ca 0.16 -0.23 0.02 0.00 0.82 0.00 0.00 66.70 67.47 1spy h VAL 79 Cb 0.16 0.34 -0.00 0.00 -1.52 0.00 0.00 31.29 30.27 1spy h VAL 79 CO -0.02 0.12 0.19 0.24 0.02 0.00 0.00 177.57 178.12 1spy h MET 80 N 0.68 0.00 0.02 1.57 2.86 -0.29 -2.44 114.93 117.33 1spy h MET 80 Ca 0.22 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.86 1spy h MET 80 Cb 0.00 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.66 1spy h MET 80 CO -0.09 0.00 -0.01 0.52 1.06 0.00 0.00 176.91 178.39 1spy h MET 81 N 0.00 -0.02 -0.09 1.72 2.07 -0.84 -2.97 114.93 114.80 1spy h MET 81 Ca 0.04 0.00 0.03 0.00 -2.07 0.00 0.00 59.70 57.69 1spy h MET 81 Cb 0.41 0.00 -0.00 0.00 -1.87 0.00 0.00 31.60 30.14 1spy h MET 81 CO -0.00 0.57 0.50 -0.39 1.07 0.00 0.00 176.91 178.65 1spy h VAL 82 N -0.98 0.05 -0.01 -2.22 -1.51 -1.17 1.32 116.25 111.73 1spy h VAL 82 Ca -0.00 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.47 1spy h VAL 82 Cb 0.60 0.52 0.00 0.00 -2.13 0.00 0.00 31.29 30.28 1spy h VAL 82 CO 0.00 0.00 -0.58 -1.14 -1.23 0.00 0.00 177.57 174.62 1spy n ARG 83 N -2.94 0.71 -0.04 5.19 3.00 -1.13 -4.11 116.66 117.35 1spy n ARG 83 Ca 0.00 -0.55 0.03 0.00 -0.00 0.00 0.00 57.85 57.33 1spy n ARG 83 Cb 0.56 -1.49 0.05 0.00 0.00 0.00 0.00 32.46 31.58 1spy n ARG 83 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1spy n MET 85 N 0.20 0.00 0.00 0.00 2.81 -0.20 -4.90 117.12 115.03 1spy n MET 85 Ca 0.04 0.13 0.00 0.00 -1.81 0.00 0.00 57.70 56.06 1spy n MET 85 Cb 0.22 -1.03 0.00 0.00 -0.71 0.00 0.00 33.22 31.70 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 -0.89 0.00 -3.77 0.03 4.81 -1.26 -5.00 118.16 112.07 1spy n LYS 86 Ca 0.00 0.00 -0.25 0.00 -0.87 0.00 0.00 58.31 57.19 1spy n LYS 86 Cb 0.00 0.00 0.02 0.00 0.02 0.00 0.00 35.03 35.07 1spy n LYS 86 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1spy n ASP 87 N 0.00 -2.12 -2.82 3.14 9.92 -1.26 -4.90 116.55 118.51 1spy n ASP 87 Ca 0.00 -0.93 -0.29 0.00 -0.53 0.00 0.00 54.79 53.04 1spy n ASP 87 Cb 0.00 -3.56 -0.02 0.00 -0.64 0.00 0.00 41.12 36.90 1spy n ASP 87 CO 0.00 0.00 0.00 -0.67 0.13 0.00 0.00 177.20 176.66 1spy n ASP 88 N -2.94 4.97 0.00 -2.24 -0.08 -1.26 -5.14 116.55 109.87 1spy n ASP 88 Ca -0.24 -3.71 0.00 0.00 -1.51 0.00 0.00 54.79 49.33 1spy n ASP 88 Cb 0.66 -0.60 0.00 0.00 2.34 0.00 0.00 41.12 43.52 1spy n ASP 88 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78