#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 -3.36 -1.21 7.83 9.92 -1.26 -4.76 116.55 123.71 1spy n ASP 2 Ca 0.00 -0.84 -0.00 0.00 -0.53 0.00 0.00 54.79 53.42 1spy n ASP 2 Cb 0.00 -3.70 0.00 0.00 -0.64 0.00 0.00 41.12 36.78 1spy n ASP 2 CO 0.00 0.00 0.00 -0.67 0.13 0.00 0.00 177.20 176.66 1spy n ASP 3 N -2.88 -0.05 0.22 -2.24 2.03 -1.26 -4.98 116.55 107.40 1spy n ASP 3 Ca -0.07 -0.73 0.16 0.00 0.52 0.00 0.00 54.79 54.67 1spy n ASP 3 Cb 0.57 0.02 0.67 0.00 -0.72 0.00 0.00 41.12 41.66 1spy n ASP 3 CO 0.00 0.00 0.00 0.16 -1.92 0.00 0.00 177.20 175.44 1spy h ILE 4 N 0.16 0.12 0.00 5.18 3.07 -2.04 0.75 117.51 124.74 1spy h ILE 4 Ca -0.02 0.00 -0.11 0.00 1.55 0.00 0.00 64.86 66.29 1spy h ILE 4 Cb 0.86 0.53 -0.02 0.00 -0.27 0.00 0.00 36.82 37.93 1spy h ILE 4 CO -0.01 0.00 -0.50 1.88 -1.05 0.00 0.00 178.15 178.47 1spy h TYR 5 N 0.00 0.00 -1.01 0.16 0.05 -1.99 -3.11 116.97 111.07 1spy h TYR 5 Ca 0.10 0.00 0.32 0.00 0.05 0.00 0.00 58.73 59.20 1spy h TYR 5 Cb 1.12 0.00 -0.15 0.00 1.01 0.00 0.00 36.73 38.72 1spy h TYR 5 CO 0.00 0.50 0.58 -0.22 -1.05 0.00 0.00 178.16 177.97 1spy h LYS 6 N 0.00 0.32 0.00 4.88 1.63 0.12 2.09 116.57 125.61 1spy h LYS 6 Ca -0.01 -0.02 -0.04 0.00 -0.85 0.00 0.00 60.65 59.74 1spy h LYS 6 Cb 0.98 -0.07 -0.01 0.00 -0.60 0.00 0.00 32.23 32.53 1spy h LYS 6 CO 0.07 0.21 -0.18 0.00 -3.45 0.00 0.00 179.45 176.10 1spy h ALA 7 N 1.84 0.97 -0.15 5.00 0.00 -1.70 -3.08 119.26 122.13 1spy h ALA 7 Ca 0.73 -0.16 0.05 0.00 0.00 0.00 0.00 54.91 55.53 1spy h ALA 7 Cb 1.68 -0.03 -0.07 0.00 0.00 0.00 0.00 17.79 19.37 1spy h ALA 7 CO -0.60 0.22 -0.32 0.00 0.00 0.00 0.00 179.25 178.55 1spy h ALA 8 N 1.82 -0.36 -0.04 0.00 0.00 0.33 -1.63 119.26 119.38 1spy h ALA 8 Ca -0.00 0.03 -0.18 0.00 0.00 0.00 0.00 54.91 54.76 1spy h ALA 8 Cb 0.82 0.62 -0.01 0.00 0.00 0.00 0.00 17.79 19.22 1spy h ALA 8 CO 0.02 -0.79 -0.75 0.28 0.00 0.00 0.00 179.25 178.01 1spy h VAL 9 N -0.38 1.42 -0.44 0.00 2.07 -1.60 -3.02 116.25 114.30 1spy h VAL 9 Ca 0.10 -2.28 0.13 0.00 0.82 0.00 0.00 66.70 65.47 1spy h VAL 9 Cb 0.54 2.22 -0.02 0.00 -1.52 0.00 0.00 31.29 32.52 1spy h VAL 9 CO -0.37 0.67 0.39 -0.08 0.02 0.00 0.00 177.57 178.20 1spy h GLU 10 N 0.18 0.00 0.00 1.57 4.22 -1.25 0.27 114.58 119.56 1spy h GLU 10 Ca -0.03 0.00 -0.24 0.00 0.08 0.00 0.00 59.36 59.17 1spy h GLU 10 Cb 1.33 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.53 1spy h GLU 10 CO 0.12 0.00 -1.54 1.96 -2.18 0.00 0.00 179.01 177.37 1spy h GLN 11 N 0.00 0.00 -6.89 1.92 4.20 -1.21 -3.46 115.11 109.67 1spy h GLN 11 Ca 0.21 0.00 -0.54 0.00 0.06 0.00 0.00 58.65 58.39 1spy h GLN 11 Cb 0.98 0.00 0.10 0.00 0.30 0.00 0.00 27.48 28.86 1spy h GLN 11 CO -0.00 0.47 0.83 -0.51 -0.67 0.00 0.00 178.83 178.95 1spy s LEU 12 N -6.05 4.32 0.24 1.46 1.43 0.08 -5.00 118.68 115.16 1spy s LEU 12 Ca -0.03 3.03 0.08 0.00 -1.03 0.00 0.00 54.13 56.18 1spy s LEU 12 Cb 0.08 -3.66 -0.04 0.00 0.03 0.00 0.00 46.19 42.61 1spy s LEU 12 CO 0.82 -0.91 0.06 0.42 0.23 0.00 0.00 176.35 176.97 1spy s THR 13 N -0.65 3.85 0.07 5.49 -4.23 -1.26 -4.97 115.64 113.93 1spy s THR 13 Ca 0.57 -1.63 0.22 0.00 -1.18 0.00 0.00 61.69 59.68 1spy s THR 13 Cb -0.47 -3.04 0.22 0.00 1.34 0.00 0.00 72.50 70.55 1spy s THR 13 CO 0.57 -0.30 1.66 -0.08 -0.54 0.00 0.00 174.62 175.93 1spy h GLU 14 N 1.95 0.00 0.44 3.99 4.81 -1.97 -2.01 114.58 121.78 1spy h GLU 14 Ca -0.46 0.00 -0.02 0.00 -0.13 0.00 0.00 59.36 58.75 1spy h GLU 14 Cb 1.23 0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.62 1spy h GLU 14 CO 0.60 0.00 -0.21 1.49 -0.73 0.00 0.00 179.01 180.16 1spy h GLU 15 N 0.00 -0.56 0.00 1.92 4.81 -2.01 -0.72 114.58 118.02 1spy h GLU 15 Ca 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1spy h GLU 15 Cb 0.27 0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.78 1spy h GLU 15 CO 0.00 -0.33 -0.41 -0.56 -0.73 0.00 0.00 179.01 176.98 1spy h GLN 16 N -0.66 0.00 -0.16 1.92 -0.00 -1.84 -3.32 115.11 111.05 1spy h GLN 16 Ca -0.06 0.00 -0.21 0.00 -0.00 0.00 0.00 58.65 58.38 1spy h GLN 16 Cb 0.49 0.00 0.01 0.00 -0.00 0.00 0.00 27.48 27.98 1spy h GLN 16 CO 0.10 0.00 -0.72 -0.22 -0.00 0.00 0.00 178.83 177.99 1spy h LYS 17 N 0.00 0.77 -0.43 0.06 3.64 -1.24 -2.51 116.57 116.86 1spy h LYS 17 Ca 0.00 -0.62 0.08 0.00 -1.27 0.00 0.00 60.65 58.84 1spy h LYS 17 Cb 0.85 0.12 -0.07 0.00 -0.41 0.00 0.00 32.23 32.73 1spy h LYS 17 CO 0.00 1.23 0.02 -0.91 -2.27 0.00 0.00 179.45 177.52 1spy h ASN 18 N 0.49 -0.13 0.80 4.20 2.35 -1.22 0.76 115.58 122.83 1spy h ASN 18 Ca -0.05 0.09 -0.05 0.00 -0.55 0.00 0.00 56.30 55.75 1spy h ASN 18 Cb 1.35 0.16 -0.01 0.00 0.05 0.00 0.00 38.32 39.88 1spy h ASN 18 CO 0.15 -0.03 -0.23 -0.08 -1.65 0.00 0.00 177.43 175.58 1spy h GLU 19 N 0.13 0.00 0.19 0.81 4.57 -1.71 -2.84 114.58 115.74 1spy h GLU 19 Ca 0.21 0.00 -0.26 0.00 -1.18 0.00 0.00 59.36 58.13 1spy h GLU 19 Cb 0.30 0.00 0.03 0.00 -0.16 0.00 0.00 28.75 28.92 1spy h GLU 19 CO -0.34 0.23 -1.13 0.74 -1.18 0.00 0.00 179.01 177.34 1spy h PHE 20 N 0.00 0.78 -0.85 0.92 -1.00 -0.36 -1.17 116.94 115.25 1spy h PHE 20 Ca -0.00 -0.56 0.02 0.00 2.81 0.00 0.00 57.97 60.25 1spy h PHE 20 Cb 0.70 -0.03 -0.05 0.00 3.61 0.00 0.00 35.95 40.17 1spy h PHE 20 CO 0.00 1.43 0.55 -0.22 -1.61 0.00 0.00 178.31 178.46 1spy h LYS 21 N -0.10 1.07 0.17 1.51 3.11 0.50 0.28 116.57 123.11 1spy h LYS 21 Ca -0.19 -0.06 -0.01 0.00 -2.81 0.00 0.00 60.65 57.57 1spy h LYS 21 Cb 1.89 -0.24 0.00 0.00 -1.00 0.00 0.00 32.23 32.88 1spy h LYS 21 CO 0.21 0.71 -0.08 0.00 -2.81 0.00 0.00 179.45 177.48 1spy h ALA 22 N 1.34 -0.23 -0.13 5.00 0.00 -1.58 -1.64 119.26 122.03 1spy h ALA 22 Ca 0.33 -0.13 0.04 0.00 0.00 0.00 0.00 54.91 55.15 1spy h ALA 22 Cb -0.04 0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.83 1spy h ALA 22 CO -0.10 -0.23 0.29 0.00 0.00 0.00 0.00 179.25 179.21 1spy h ALA 23 N -0.82 1.56 0.00 0.00 0.00 -1.17 -1.37 119.26 117.45 1spy h ALA 23 Ca -0.02 -0.00 -0.05 0.00 0.00 0.00 0.00 54.91 54.83 1spy h ALA 23 Cb 0.33 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.13 1spy h ALA 23 CO 0.04 -0.35 -0.37 0.35 0.00 0.00 0.00 179.25 178.91 1spy h PHE 24 N 0.00 0.00 -0.05 0.00 3.57 -0.44 -3.33 116.94 116.69 1spy h PHE 24 Ca 0.06 0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.58 1spy h PHE 24 Cb 0.64 0.00 -0.00 0.00 2.79 0.00 0.00 35.95 39.37 1spy h PHE 24 CO 0.00 0.61 0.15 0.22 -2.23 0.00 0.00 178.31 177.06 1spy h ASP 25 N -1.00 0.00 0.28 0.41 1.82 -0.79 0.13 116.42 117.28 1spy h ASP 25 Ca -0.07 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.57 1spy h ASP 25 Cb 0.67 0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.68 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 -3.28 0.64 -1.83 2.25 5.41 -0.56 -2.50 119.36 119.49 1spy n ILE 26 Ca -0.01 0.16 0.02 0.00 1.00 0.00 0.00 62.75 63.91 1spy n ILE 26 Cb 0.23 -0.92 0.15 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 -1.30 0.39 -0.39 1.39 3.01 0.45 -4.75 117.46 116.27 1spy n PHE 27 Ca 0.06 -1.46 -0.08 0.00 1.01 0.00 0.00 57.45 56.99 1spy n PHE 27 Cb 0.12 -0.25 0.18 0.00 -0.01 0.00 0.00 39.48 39.52 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 -0.81 2.21 -1.70 -4.37 0.31 -1.04 -3.98 118.33 108.95 1spy n VAL 28 Ca 0.20 -1.13 -0.18 0.00 -0.01 0.00 0.00 64.34 63.22 1spy n VAL 28 Cb 0.80 -0.53 -0.06 0.00 -0.91 0.00 0.00 33.84 33.14 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 -2.04 2.96 0.00 7.52 0.05 -1.26 -4.59 118.68 121.32 1spy s LEU 29 Ca 0.37 -0.12 0.00 0.00 0.05 0.00 0.00 54.13 54.43 1spy s LEU 29 Cb 0.30 -2.55 0.00 0.00 -2.05 0.00 0.00 46.19 41.89 1spy s LEU 29 CO 0.09 -3.55 0.00 0.61 -0.55 0.00 0.00 176.35 172.94 1spy n GLY 30 N 6.80 0.84 7.00 -3.48 0.00 -1.26 -4.93 105.19 110.16 1spy n GLY 30 Ca 0.45 -1.68 0.00 0.00 0.00 0.00 0.00 46.02 44.78 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 0.61 0.00 0.00 4.61 0.00 -1.26 -4.52 120.51 119.95 1spy n ALA 31 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.41 1spy n ALA 31 Cb 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.44 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 13.09 0.17 -2.74 0.00 2.13 -1.26 -5.03 120.64 126.99 1spy n GLU 32 Ca 0.00 0.07 -0.03 0.00 0.66 0.00 0.00 57.16 57.86 1spy n GLU 32 Cb 0.00 -0.80 0.02 0.00 0.27 0.00 0.00 31.44 30.93 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 -5.96 -0.74 0.00 4.31 -1.08 -1.26 -4.97 116.67 106.96 1spy s ASP 33 Ca -0.10 -0.80 0.00 0.00 -0.52 0.00 0.00 52.55 51.13 1spy s ASP 33 Cb 0.01 0.97 0.00 0.00 -1.46 0.00 0.00 42.92 42.45 1spy s ASP 33 CO 0.14 -0.04 0.00 0.61 0.52 0.00 0.00 175.17 176.40 1spy n GLY 34 N 2.93 1.18 3.15 2.66 0.00 -1.26 -5.11 105.19 108.74 1spy n GLY 34 Ca 0.13 -0.11 -0.14 0.00 0.00 0.00 0.00 46.02 45.90 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 -2.33 2.38 0.14 0.00 -4.36 -0.01 -4.14 121.20 112.87 1spy s ILE 36 Ca 0.03 -1.95 -0.13 0.00 -0.26 0.00 0.00 60.65 58.33 1spy s ILE 36 Cb -0.04 -2.86 -0.07 0.00 1.25 0.00 0.00 42.46 40.75 1spy s ILE 36 CO -0.01 -0.12 0.52 -0.44 0.24 0.00 0.00 174.94 175.14 1spy s SER 37 N -3.74 6.78 0.32 4.36 0.01 -1.26 -0.47 113.70 119.69 1spy s SER 37 Ca 0.36 1.01 0.09 0.00 1.31 0.00 0.00 55.95 58.72 1spy s SER 37 Cb 0.03 -2.26 0.91 0.00 0.21 0.00 0.00 66.02 64.91 1spy s SER 37 CO 0.19 0.10 1.68 0.71 0.41 0.00 0.00 173.24 176.34 1spy h THR 38 N 2.76 0.40 0.00 1.44 1.35 -1.72 1.78 112.91 118.92 1spy h THR 38 Ca -0.49 -0.13 0.00 0.00 -0.55 0.00 0.00 66.41 65.24 1spy h THR 38 Cb 1.19 -0.03 0.00 0.00 -1.73 0.00 0.00 68.15 67.59 1spy h THR 38 CO 0.66 0.07 0.00 1.17 -0.25 0.00 0.00 175.52 177.17 1spy n LYS 39 N -5.04 0.11 -0.00 4.72 4.81 -1.26 -2.17 118.16 119.33 1spy n LYS 39 Ca 0.27 0.51 -0.19 0.00 -0.87 0.00 0.00 58.31 58.03 1spy n LYS 39 Cb 0.81 -1.78 -0.14 0.00 0.02 0.00 0.00 35.03 33.94 1spy n LYS 39 CO 0.00 0.00 0.00 0.39 1.17 0.00 0.00 177.40 178.96 1spy n GLU 40 N -2.00 0.74 -0.31 1.64 -0.58 0.60 -4.21 120.64 116.52 1spy n GLU 40 Ca 0.00 0.26 0.08 0.00 -0.42 0.00 0.00 57.16 57.09 1spy n GLU 40 Cb 0.09 -1.71 0.19 0.00 -0.57 0.00 0.00 31.44 29.44 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 0.06 -0.55 -0.15 -4.62 6.46 -1.09 -0.66 115.31 114.74 1spy h LEU 41 Ca -0.41 0.25 0.02 0.00 -0.12 0.00 0.00 57.88 57.62 1spy h LEU 41 Cb 2.03 0.46 -0.04 0.00 -0.73 0.00 0.00 40.66 42.39 1spy h LEU 41 CO 0.08 -0.28 -0.27 1.23 -0.62 0.00 0.00 178.44 178.58 1spy h GLY 42 N 0.04 -1.44 0.54 3.75 0.00 -1.73 1.07 103.07 105.30 1spy h GLY 42 Ca 0.48 0.74 0.17 0.00 0.00 0.00 0.00 47.33 48.73 1spy h GLY 42 CO -0.84 -0.43 0.56 0.50 0.00 0.00 0.00 176.54 176.33 1spy h LYS 43 N -0.23 0.00 0.07 4.80 1.57 -1.37 0.30 116.57 121.70 1spy h LYS 43 Ca 0.03 0.00 -0.26 0.00 -1.87 0.00 0.00 60.65 58.55 1spy h LYS 43 Cb 0.31 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.60 1spy h LYS 43 CO -0.26 0.00 -1.24 0.28 -0.57 0.00 0.00 179.45 177.66 1spy h VAL 44 N 0.00 1.47 0.00 0.50 2.07 0.11 -3.11 116.25 117.29 1spy h VAL 44 Ca 0.29 -3.13 0.00 0.00 0.82 0.00 0.00 66.70 64.68 1spy h VAL 44 Cb 1.40 2.84 0.00 0.00 -1.52 0.00 0.00 31.29 34.01 1spy h VAL 44 CO -0.00 0.88 0.00 0.24 0.02 0.00 0.00 177.57 178.71 1spy h MET 45 N 0.04 0.00 0.13 1.57 2.86 0.46 -3.10 114.93 116.89 1spy h MET 45 Ca -0.12 0.00 -0.23 0.00 -2.06 0.00 0.00 59.70 57.29 1spy h MET 45 Cb 1.91 0.00 0.01 0.00 0.06 0.00 0.00 31.60 33.58 1spy h MET 45 CO 0.16 0.00 -1.12 0.00 1.06 0.00 0.00 176.91 177.01 1spy h ARG 46 N 0.00 0.28 0.00 1.72 3.08 -1.27 0.84 114.38 119.03 1spy h ARG 46 Ca 0.00 -0.48 -0.02 0.00 0.07 0.00 0.00 59.98 59.55 1spy h ARG 46 Cb 0.74 0.18 -0.00 0.00 0.08 0.00 0.00 29.97 30.97 1spy h ARG 46 CO 0.00 1.23 -0.09 0.52 -1.07 0.00 0.00 179.97 180.56 1spy h MET 47 N -0.33 0.00 0.00 0.04 2.86 -1.58 -2.21 114.93 113.71 1spy h MET 47 Ca -0.22 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.42 1spy h MET 47 Cb 1.72 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.38 1spy h MET 47 CO 0.11 0.09 -0.54 -0.07 1.06 0.00 0.00 176.91 177.56 1spy h LEU 48 N 0.00 0.00 0.00 1.22 3.38 -1.63 -3.47 115.31 114.81 1spy h LEU 48 Ca -0.00 -0.01 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1spy h LEU 48 Cb 0.37 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.12 1spy h LEU 48 CO 0.01 0.00 0.00 0.61 0.09 0.00 0.00 178.44 179.16 1spy n GLY 49 N 1.15 1.21 3.17 0.83 0.00 -0.83 -5.12 105.19 105.61 1spy n GLY 49 Ca 0.02 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.93 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 -0.06 0.84 -0.40 1.61 -1.52 0.29 -5.00 119.66 115.42 1spy s GLN 50 Ca 0.00 -1.34 0.10 0.00 -1.95 0.00 0.00 55.36 52.17 1spy s GLN 50 Cb 0.00 -0.20 0.32 0.00 -0.22 0.00 0.00 33.01 32.91 1spy s GLN 50 CO 0.00 -0.02 0.79 0.09 -0.25 0.00 0.00 175.29 175.89 1spy n ASN 51 N -0.05 -0.20 -4.79 5.90 3.02 -1.26 -3.28 115.26 114.61 1spy n ASN 51 Ca -0.12 -3.12 -0.34 0.00 -0.03 0.00 0.00 54.58 50.97 1spy n ASN 51 Cb 0.61 0.08 -0.02 0.00 -0.61 0.00 0.00 39.78 39.84 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 -1.44 3.61 0.49 3.52 0.04 -1.26 -5.03 135.00 134.94 1spy s PRO 52 Ca 0.35 1.46 -0.10 0.00 0.04 0.00 0.00 61.00 62.75 1spy s PRO 52 Cb 0.30 -2.06 -0.05 0.00 0.04 0.00 0.00 34.50 32.73 1spy s PRO 52 CO -0.09 -0.61 0.86 0.95 0.04 0.00 0.00 177.00 178.16 1spy s THR 53 N -1.91 4.78 -0.52 1.26 -4.23 -1.26 -4.95 115.64 108.80 1spy s THR 53 Ca 0.69 0.62 0.25 0.00 -1.18 0.00 0.00 61.69 62.07 1spy s THR 53 Cb -0.19 -3.80 0.27 0.00 1.34 0.00 0.00 72.50 70.11 1spy s THR 53 CO 0.23 -0.79 1.74 1.55 -0.54 0.00 0.00 174.62 176.81 1spy h PRO 54 N 0.52 0.00 0.06 3.99 0.13 -2.00 -2.97 132.00 131.73 1spy h PRO 54 Ca -0.46 0.00 -0.27 0.00 -0.87 0.00 0.00 66.00 64.40 1spy h PRO 54 Cb 1.19 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.30 1spy h PRO 54 CO 0.62 0.00 -1.37 0.93 -0.23 0.00 0.00 178.00 177.95 1spy h GLU 55 N 0.00 0.13 0.07 0.86 4.39 -2.00 -3.28 114.58 114.76 1spy h GLU 55 Ca 0.00 -0.23 -0.00 0.00 0.34 0.00 0.00 59.36 59.47 1spy h GLU 55 Cb 0.48 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.22 1spy h GLU 55 CO 0.00 0.98 -0.03 0.93 -1.16 0.00 0.00 179.01 179.73 1spy h GLU 56 N 0.04 -0.09 -1.21 2.33 4.39 -1.93 -3.10 114.58 115.00 1spy h GLU 56 Ca -0.17 0.01 0.37 0.00 0.34 0.00 0.00 59.36 59.91 1spy h GLU 56 Cb 1.94 0.02 -0.12 0.00 -0.10 0.00 0.00 28.75 30.49 1spy h GLU 56 CO 0.14 0.04 0.78 -0.07 -1.16 0.00 0.00 179.01 178.74 1spy h LEU 57 N -1.02 0.31 -0.91 1.33 3.38 -1.72 1.45 115.31 118.14 1spy h LEU 57 Ca -0.01 0.12 -0.10 0.00 0.09 0.00 0.00 57.88 57.98 1spy h LEU 57 Cb 0.16 0.09 -0.01 0.00 0.09 0.00 0.00 40.66 40.99 1spy h LEU 57 CO 0.01 -0.09 -0.47 1.56 0.09 0.00 0.00 178.44 179.54 1spy h GLN 58 N 0.19 0.00 0.00 1.13 1.08 -1.64 -1.67 115.11 114.20 1spy h GLN 58 Ca 0.74 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.94 1spy h GLN 58 Cb 2.19 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 29.62 1spy h GLN 58 CO -0.38 0.47 0.00 -1.91 -0.95 0.00 0.00 178.83 176.06 1spy n GLU 59 N -3.69 0.04 -0.03 1.46 0.00 0.50 -3.05 120.64 115.87 1spy n GLU 59 Ca -0.01 0.28 -0.05 0.00 0.00 0.00 0.00 57.16 57.38 1spy n GLU 59 Cb 0.54 -1.50 -0.02 0.00 0.00 0.00 0.00 31.44 30.46 1spy n GLU 59 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 177.13 175.80 1spy n MET 60 N -1.45 0.13 -0.20 5.31 0.00 -1.01 -4.48 117.12 115.41 1spy n MET 60 Ca 0.03 0.05 0.01 0.00 0.00 0.00 0.00 57.70 57.79 1spy n MET 60 Cb 0.12 -0.88 0.10 0.00 0.00 0.00 0.00 33.22 32.57 1spy n MET 60 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 175.97 176.79 1spy h ILE 61 N -0.12 0.49 0.00 2.02 2.04 -1.35 1.93 117.51 122.52 1spy h ILE 61 Ca -0.14 -0.04 0.00 0.00 1.00 0.00 0.00 64.86 65.68 1spy h ILE 61 Cb 1.16 0.37 0.00 0.00 -0.74 0.00 0.00 36.82 37.60 1spy h ILE 61 CO -0.06 0.02 0.00 -0.67 0.00 0.00 0.00 178.15 177.44 1spy n ASP 62 N -5.28 0.00 0.00 1.72 2.03 -1.17 -0.92 116.55 112.93 1spy n ASP 62 Ca 0.09 -0.56 0.00 0.00 0.52 0.00 0.00 54.79 54.84 1spy n ASP 62 Cb 0.35 -0.04 0.00 0.00 -0.72 0.00 0.00 41.12 40.71 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 -1.04 4.00 -0.00 -0.67 1.02 0.31 -4.81 120.64 119.44 1spy n GLU 63 Ca 0.15 -0.07 -0.00 0.00 -0.02 0.00 0.00 57.16 57.22 1spy n GLU 63 Cb 0.09 -0.46 -0.00 0.00 -0.02 0.00 0.00 31.44 31.04 1spy n GLU 63 CO 0.00 0.00 0.00 1.55 1.18 0.00 0.00 177.13 179.86 1spy n VAL 64 N -0.59 0.01 -2.71 2.62 3.14 0.58 -4.85 118.33 116.52 1spy n VAL 64 Ca 0.00 -0.00 -0.43 0.00 -2.96 0.00 0.00 64.34 60.94 1spy n VAL 64 Cb 0.01 -0.65 0.00 0.00 -1.06 0.00 0.00 33.84 32.14 1spy n VAL 64 CO 0.00 0.00 0.00 0.47 -6.46 0.00 0.00 176.83 170.84 1spy n ASP 65 N -2.35 5.05 0.00 6.55 8.00 -0.10 -4.73 116.55 128.97 1spy n ASP 65 Ca -0.00 -2.97 0.13 0.00 0.71 0.00 0.00 54.79 52.67 1spy n ASP 65 Cb 0.50 -1.62 0.62 0.00 -0.02 0.00 0.00 41.12 40.60 1spy n ASP 65 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 1spy n GLU 66 N 6.36 0.08 0.00 -1.24 0.00 -1.26 -3.56 120.64 121.03 1spy n GLU 66 Ca 0.42 0.02 0.00 0.00 0.00 0.00 0.00 57.16 57.60 1spy n GLU 66 Cb 0.43 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 30.37 1spy n GLU 66 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.13 173.66 1spy n ASP 67 N -1.46 0.30 0.07 4.31 -0.08 -1.26 -4.71 116.55 113.72 1spy n ASP 67 Ca 0.08 -0.66 -0.04 0.00 -1.51 0.00 0.00 54.79 52.66 1spy n ASP 67 Cb 0.30 0.29 -0.08 0.00 2.34 0.00 0.00 41.12 43.97 1spy n ASP 67 CO 0.00 0.00 0.00 1.23 0.12 0.00 0.00 177.20 178.55 1spy h GLY 68 N 0.00 0.00 -2.35 0.27 0.00 -1.73 -3.47 103.07 95.79 1spy h GLY 68 Ca 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 47.33 47.13 1spy h GLY 68 CO 0.00 0.00 -0.20 -1.26 0.00 0.00 0.00 176.54 175.08 1spy n SER 69 N -3.25 -2.77 0.00 0.19 2.88 -1.25 -1.33 113.62 108.09 1spy n SER 69 Ca -0.02 0.25 0.00 0.00 -1.33 0.00 0.00 58.87 57.76 1spy n SER 69 Cb 0.89 -2.61 0.00 0.00 -0.75 0.00 0.00 64.21 61.75 1spy n SER 69 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1spy n GLY 70 N -0.36 1.99 3.21 0.46 0.00 -1.26 -5.07 105.19 104.17 1spy n GLY 70 Ca -0.10 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.81 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 -0.09 0.32 2.61 -4.23 -0.44 -1.81 115.64 109.99 1spy s THR 71 Ca 0.00 0.12 0.08 0.00 -1.18 0.00 0.00 61.69 60.70 1spy s THR 71 Cb 0.00 -0.56 -0.03 0.00 1.34 0.00 0.00 72.50 73.25 1spy s THR 71 CO 0.00 0.05 0.22 0.68 -0.54 0.00 0.00 174.62 175.03 1spy s VAL 72 N 1.50 3.58 0.28 2.29 -7.23 0.38 -4.24 120.40 116.97 1spy s VAL 72 Ca -0.09 -1.48 0.01 0.00 -1.81 0.00 0.00 61.98 58.61 1spy s VAL 72 Cb -0.09 -3.16 -0.00 0.00 0.56 0.00 0.00 36.38 33.69 1spy s VAL 72 CO -0.12 -0.22 0.04 -0.90 -0.31 0.00 0.00 175.10 173.59 1spy n ASP 73 N -1.26 2.11 0.28 4.85 5.68 -1.26 -0.83 116.55 126.11 1spy n ASP 73 Ca -0.03 -2.31 0.19 0.00 -0.50 0.00 0.00 54.79 52.13 1spy n ASP 73 Cb 0.60 0.38 0.90 0.00 -1.14 0.00 0.00 41.12 41.86 1spy n ASP 73 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 1spy h PHE 74 N 1.26 0.00 0.16 2.11 3.57 -1.99 0.27 116.94 122.32 1spy h PHE 74 Ca -0.22 0.00 -0.22 0.00 3.53 0.00 0.00 57.97 61.05 1spy h PHE 74 Cb 0.74 0.00 0.02 0.00 2.79 0.00 0.00 35.95 39.51 1spy h PHE 74 CO 0.00 0.00 -1.00 -0.44 -2.23 0.00 0.00 178.31 174.64 1spy h ASP 75 N 0.00 0.54 0.00 0.41 5.19 -1.96 -3.24 116.42 117.37 1spy h ASP 75 Ca 0.00 -0.94 -0.01 0.00 -0.62 0.00 0.00 57.03 55.46 1spy h ASP 75 Cb 0.20 -0.18 -0.00 0.00 0.18 0.00 0.00 39.33 39.53 1spy h ASP 75 CO 0.00 1.48 -0.07 -0.33 -3.12 0.00 0.00 179.24 177.20 1spy h GLU 76 N -0.26 0.00 -0.70 3.56 4.39 -1.85 -3.25 114.58 116.48 1spy h GLU 76 Ca -0.18 0.00 0.09 0.00 0.34 0.00 0.00 59.36 59.62 1spy h GLU 76 Cb 1.76 0.00 -0.11 0.00 -0.10 0.00 0.00 28.75 30.30 1spy h GLU 76 CO 0.17 0.68 -0.47 0.35 -1.16 0.00 0.00 179.01 178.58 1spy h PHE 77 N -1.00 -1.40 -0.56 4.33 3.57 -1.14 0.14 116.94 120.88 1spy h PHE 77 Ca -0.02 0.09 0.11 0.00 3.53 0.00 0.00 57.97 61.69 1spy h PHE 77 Cb 0.70 0.71 -0.10 0.00 2.79 0.00 0.00 35.95 40.05 1spy h PHE 77 CO 0.18 -0.42 -0.08 -0.07 -2.23 0.00 0.00 178.31 175.68 1spy h LEU 78 N -0.17 -0.41 -0.81 0.59 4.07 -1.71 0.01 115.31 116.88 1spy h LEU 78 Ca 0.19 0.16 0.01 0.00 0.08 0.00 0.00 57.88 58.31 1spy h LEU 78 Cb 0.55 0.31 -0.04 0.00 1.08 0.00 0.00 40.66 42.55 1spy h LEU 78 CO -0.77 -0.15 0.53 0.58 -1.08 0.00 0.00 178.44 177.54 1spy h VAL 79 N 0.04 1.21 -0.52 1.22 2.07 -0.88 -1.90 116.25 117.50 1spy h VAL 79 Ca 0.28 -0.41 -0.01 0.00 0.82 0.00 0.00 66.70 67.38 1spy h VAL 79 Cb 0.43 0.03 -0.03 0.00 -1.52 0.00 0.00 31.29 30.21 1spy h VAL 79 CO -0.54 0.21 0.28 0.24 0.02 0.00 0.00 177.57 177.78 1spy h MET 80 N 1.10 0.71 -0.33 1.57 2.86 0.91 -1.61 114.93 120.14 1spy h MET 80 Ca 0.29 -0.07 -0.17 0.00 -2.06 0.00 0.00 59.70 57.69 1spy h MET 80 Cb -0.11 -0.14 -0.00 0.00 0.06 0.00 0.00 31.60 31.40 1spy h MET 80 CO -0.06 0.53 -0.47 0.52 1.06 0.00 0.00 176.91 178.49 1spy h MET 81 N 0.71 0.89 -0.21 1.72 2.07 -0.48 -2.98 114.93 116.66 1spy h MET 81 Ca 0.18 -0.52 -0.08 0.00 -2.07 0.00 0.00 59.70 57.21 1spy h MET 81 Cb 0.03 0.04 -0.01 0.00 -1.87 0.00 0.00 31.60 29.78 1spy h MET 81 CO -0.03 1.16 -0.24 0.28 1.07 0.00 0.00 176.91 179.15 1spy h VAL 82 N 0.71 1.25 0.30 -2.22 2.07 -0.85 -2.96 116.25 114.55 1spy h VAL 82 Ca 0.04 -1.18 -0.01 0.00 0.82 0.00 0.00 66.70 66.36 1spy h VAL 82 Cb 1.06 1.36 0.00 0.00 -1.52 0.00 0.00 31.29 32.20 1spy h VAL 82 CO 0.11 0.37 -0.14 -0.09 0.02 0.00 0.00 177.57 177.84 1spy h ARG 83 N 0.34 -0.38 0.00 1.57 9.65 -1.20 -3.35 114.38 121.01 1spy h ARG 83 Ca 0.05 0.03 0.00 0.00 -1.10 0.00 0.00 59.98 58.96 1spy h ARG 83 Cb 0.61 0.09 0.00 0.00 -1.39 0.00 0.00 29.97 29.28 1spy h ARG 83 CO 0.04 -0.15 0.00 0.00 2.80 0.00 0.00 179.97 182.66 1spy n MET 85 N -0.49 -1.65 -2.48 0.00 2.81 -1.12 -4.85 117.12 109.34 1spy n MET 85 Ca 0.00 0.19 -0.41 0.00 -1.81 0.00 0.00 57.70 55.67 1spy n MET 85 Cb 0.00 -4.01 -0.04 0.00 -0.71 0.00 0.00 33.22 28.46 1spy n MET 85 CO 0.00 0.00 0.00 0.21 1.51 0.00 0.00 175.97 177.69 1spy s LYS 86 N -7.14 4.59 0.06 0.03 2.20 -1.26 -5.04 119.74 113.19 1spy s LYS 86 Ca 0.11 1.77 0.03 0.00 -0.36 0.00 0.00 55.97 57.53 1spy s LYS 86 Cb -0.07 -3.24 -0.03 0.00 -1.51 0.00 0.00 37.83 32.98 1spy s LYS 86 CO 0.97 0.10 -0.10 0.34 -0.36 0.00 0.00 175.35 176.30 1spy s ASP 87 N -0.33 1.22 -0.45 1.43 2.15 -1.26 -5.11 116.67 114.31 1spy s ASP 87 Ca 0.48 -0.64 0.03 0.00 0.43 0.00 0.00 52.55 52.85 1spy s ASP 87 Cb -0.31 0.01 0.12 0.00 -0.30 0.00 0.00 42.92 42.44 1spy s ASP 87 CO 0.37 -0.19 0.20 -1.81 -0.17 0.00 0.00 175.17 173.57 1spy s ASP 88 N -1.85 4.20 0.00 -0.34 1.11 -1.26 -5.33 116.67 113.20 1spy s ASP 88 Ca -0.04 -2.63 0.30 0.00 0.18 0.00 0.00 52.55 50.36 1spy s ASP 88 Cb -0.08 -1.41 1.48 0.00 1.07 0.00 0.00 42.92 43.98 1spy s ASP 88 CO 0.01 -0.28 1.99 -1.54 1.18 0.00 0.00 175.17 176.52