#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 -1.07 0.48 6.12 1.11 -1.26 -5.17 116.67 116.88 1spy s ASP 2 Ca 0.00 1.53 0.00 0.00 0.18 0.00 0.00 52.55 54.26 1spy s ASP 2 Cb 0.00 2.21 0.00 0.00 1.07 0.00 0.00 42.92 46.20 1spy s ASP 2 CO 0.00 -0.22 0.00 0.47 1.18 0.00 0.00 175.17 176.60 1spy n ASP 3 N 5.43 0.00 -0.00 0.27 8.00 -1.26 -5.01 116.55 123.97 1spy n ASP 3 Ca -0.12 -0.70 0.05 0.00 0.71 0.00 0.00 54.79 54.74 1spy n ASP 3 Cb 0.49 0.00 -0.13 0.00 -0.02 0.00 0.00 41.12 41.47 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 -1.17 0.57 -0.15 0.53 -6.64 -1.26 -4.21 119.36 107.02 1spy n ILE 4 Ca 0.00 -0.61 0.03 0.00 -1.77 0.00 0.00 62.75 60.40 1spy n ILE 4 Cb 0.00 -0.27 0.32 0.00 -1.44 0.00 0.00 39.64 38.26 1spy n ILE 4 CO 0.00 0.00 0.00 1.88 -1.77 0.00 0.00 176.55 176.66 1spy h TYR 5 N 0.00 0.78 -0.24 4.28 0.05 -1.96 -1.64 116.97 118.24 1spy h TYR 5 Ca -0.13 0.02 0.04 0.00 0.05 0.00 0.00 58.73 58.70 1spy h TYR 5 Cb 1.34 -0.26 -0.03 0.00 1.01 0.00 0.00 36.73 38.78 1spy h TYR 5 CO 0.00 0.47 0.02 -0.22 -1.05 0.00 0.00 178.16 177.38 1spy h LYS 6 N 0.82 0.10 0.00 4.88 3.64 -1.98 -1.25 116.57 122.79 1spy h LYS 6 Ca 0.26 -0.01 -0.06 0.00 -1.27 0.00 0.00 60.65 59.57 1spy h LYS 6 Cb 0.01 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 31.80 1spy h LYS 6 CO -0.07 0.07 -0.30 0.00 -2.27 0.00 0.00 179.45 176.88 1spy h ALA 7 N 1.19 1.16 0.21 5.00 0.00 -1.65 -3.01 119.26 122.16 1spy h ALA 7 Ca 0.11 -0.28 0.01 0.00 0.00 0.00 0.00 54.91 54.76 1spy h ALA 7 Cb 0.13 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.83 1spy h ALA 7 CO -0.17 0.38 -0.47 0.00 0.00 0.00 0.00 179.25 178.99 1spy h ALA 8 N 1.70 -0.91 0.00 0.00 0.00 -0.29 0.40 119.26 120.16 1spy h ALA 8 Ca -0.00 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 54.80 1spy h ALA 8 Cb 0.70 0.76 0.00 0.00 0.00 0.00 0.00 17.79 19.25 1spy h ALA 8 CO 0.04 -1.07 0.00 0.28 0.00 0.00 0.00 179.25 178.50 1spy h VAL 9 N -0.76 0.00 0.00 0.00 2.07 -1.54 -2.62 116.25 113.40 1spy h VAL 9 Ca -0.01 -0.31 -0.17 0.00 0.82 0.00 0.00 66.70 67.03 1spy h VAL 9 Cb 0.75 1.14 -0.02 0.00 -1.52 0.00 0.00 31.29 31.63 1spy h VAL 9 CO -0.21 0.00 -0.82 -0.08 0.02 0.00 0.00 177.57 176.47 1spy h GLU 10 N 0.00 0.00 -0.02 1.57 4.57 -0.87 -3.20 114.58 116.64 1spy h GLU 10 Ca 0.00 0.00 -0.15 0.00 -1.18 0.00 0.00 59.36 58.03 1spy h GLU 10 Cb 0.38 0.00 -0.02 0.00 -0.16 0.00 0.00 28.75 28.96 1spy h GLU 10 CO 0.00 0.82 -0.68 1.96 -1.18 0.00 0.00 179.01 179.94 1spy h GLN 11 N 0.00 0.09 -6.87 1.92 4.20 -0.65 -3.44 115.11 110.36 1spy h GLN 11 Ca -0.01 -0.07 -0.49 0.00 0.06 0.00 0.00 58.65 58.14 1spy h GLN 11 Cb 1.48 0.01 0.01 0.00 0.30 0.00 0.00 27.48 29.29 1spy h GLN 11 CO 0.11 0.73 0.43 -0.51 -0.67 0.00 0.00 178.83 178.92 1spy s LEU 12 N -7.60 4.37 0.53 1.46 1.43 -1.21 -5.04 118.68 112.61 1spy s LEU 12 Ca -0.02 2.12 0.00 0.00 -1.03 0.00 0.00 54.13 55.20 1spy s LEU 12 Cb 0.12 -3.89 0.02 0.00 0.03 0.00 0.00 46.19 42.47 1spy s LEU 12 CO 0.79 -0.27 0.77 0.42 0.23 0.00 0.00 176.35 178.28 1spy s THR 13 N -1.41 3.11 0.65 5.49 -4.23 -1.26 -4.89 115.64 113.10 1spy s THR 13 Ca 0.50 -0.55 0.27 0.00 -1.18 0.00 0.00 61.69 60.74 1spy s THR 13 Cb -0.26 -3.18 0.29 0.00 1.34 0.00 0.00 72.50 70.69 1spy s THR 13 CO 0.33 -0.13 1.84 -0.08 -0.54 0.00 0.00 174.62 176.04 1spy h GLU 14 N 0.11 0.00 -0.05 3.99 4.81 -1.96 0.33 114.58 121.81 1spy h GLU 14 Ca -0.44 0.00 -0.16 0.00 -0.13 0.00 0.00 59.36 58.63 1spy h GLU 14 Cb 1.28 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 30.65 1spy h GLU 14 CO 0.55 0.00 -0.70 0.93 -0.73 0.00 0.00 179.01 179.06 1spy h GLU 15 N 0.00 0.25 0.14 1.92 5.08 -2.01 -2.97 114.58 116.99 1spy h GLU 15 Ca 0.04 -0.20 -0.29 0.00 -1.00 0.00 0.00 59.36 57.92 1spy h GLU 15 Cb 0.88 0.04 0.02 0.00 0.50 0.00 0.00 28.75 30.19 1spy h GLU 15 CO -0.00 0.85 -1.26 1.96 -1.00 0.00 0.00 179.01 179.56 1spy h GLN 16 N 0.17 0.42 0.00 2.33 1.08 -0.70 -3.05 115.11 115.35 1spy h GLN 16 Ca -0.02 -0.64 -0.02 0.00 -1.45 0.00 0.00 58.65 56.52 1spy h GLN 16 Cb 1.24 0.23 -0.00 0.00 -0.05 0.00 0.00 27.48 28.90 1spy h GLN 16 CO 0.11 1.28 -0.11 0.87 -0.95 0.00 0.00 178.83 180.03 1spy h LYS 17 N 0.15 0.00 0.01 1.46 1.79 -1.49 -2.46 116.57 116.04 1spy h LYS 17 Ca -0.17 0.00 -0.00 0.00 -2.18 0.00 0.00 60.65 58.30 1spy h LYS 17 Cb 1.95 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.60 1spy h LYS 17 CO 0.22 0.11 -0.01 -0.91 -1.08 0.00 0.00 179.45 177.78 1spy h ASN 18 N 0.00 -0.02 -0.77 0.86 2.35 -1.52 -2.22 115.58 114.26 1spy h ASN 18 Ca -0.00 -0.77 0.14 0.00 -0.55 0.00 0.00 56.30 55.12 1spy h ASN 18 Cb 0.26 0.00 -0.05 0.00 0.05 0.00 0.00 38.32 38.58 1spy h ASN 18 CO 0.01 0.83 0.51 -0.08 -1.65 0.00 0.00 177.43 177.06 1spy h GLU 19 N -0.94 0.49 -0.01 0.81 4.81 -1.42 -0.85 114.58 117.48 1spy h GLU 19 Ca -0.00 -0.03 -0.26 0.00 -0.13 0.00 0.00 59.36 58.94 1spy h GLU 19 Cb 0.78 -0.11 0.02 0.00 0.63 0.00 0.00 28.75 30.07 1spy h GLU 19 CO 0.00 0.32 -1.02 0.74 -0.73 0.00 0.00 179.01 178.33 1spy h PHE 20 N 0.50 1.04 -0.70 0.92 0.04 -1.51 -3.23 116.94 114.00 1spy h PHE 20 Ca 0.38 -0.56 -0.01 0.00 2.80 0.00 0.00 57.97 60.57 1spy h PHE 20 Cb 0.76 -0.12 -0.03 0.00 2.20 0.00 0.00 35.95 38.76 1spy h PHE 20 CO -0.00 1.40 0.38 -0.22 -0.60 0.00 0.00 178.31 179.26 1spy h LYS 21 N 0.38 0.96 0.00 1.51 3.64 -0.56 0.28 116.57 122.77 1spy h LYS 21 Ca -0.13 -0.10 0.00 0.00 -1.27 0.00 0.00 60.65 59.15 1spy h LYS 21 Cb 1.67 -0.19 0.00 0.00 -0.41 0.00 0.00 32.23 33.30 1spy h LYS 21 CO 0.20 0.71 0.00 0.00 -2.27 0.00 0.00 179.45 178.09 1spy n ALA 22 N -2.43 1.40 -0.02 5.00 0.00 -0.45 -1.98 120.51 122.03 1spy n ALA 22 Ca 0.07 -0.03 0.01 0.00 0.00 0.00 0.00 53.44 53.48 1spy n ALA 22 Cb 0.10 -1.13 -0.06 0.00 0.00 0.00 0.00 19.45 18.35 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 -1.47 2.08 0.01 0.00 0.00 -0.14 -4.38 120.51 116.62 1spy n ALA 23 Ca 0.02 -0.34 -0.18 0.00 0.00 0.00 0.00 53.44 52.94 1spy n ALA 23 Cb 0.09 -0.12 -0.14 0.00 0.00 0.00 0.00 19.45 19.28 1spy n ALA 23 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.50 177.85 1spy h PHE 24 N 0.00 0.36 -0.02 0.00 3.04 -0.63 -3.31 116.94 116.38 1spy h PHE 24 Ca -0.09 -0.26 -0.03 0.00 3.98 0.00 0.00 57.97 61.56 1spy h PHE 24 Cb 0.88 -0.01 -0.01 0.00 2.56 0.00 0.00 35.95 39.37 1spy h PHE 24 CO 0.00 1.23 -0.15 0.22 -2.02 0.00 0.00 178.31 177.60 1spy h ASP 25 N -0.58 0.03 0.16 0.41 3.58 -1.66 -1.39 116.42 116.98 1spy h ASP 25 Ca -0.11 -0.01 0.00 0.00 0.42 0.00 0.00 57.03 57.33 1spy h ASP 25 Cb 1.45 -0.01 0.00 0.00 1.72 0.00 0.00 39.33 42.49 1spy h ASP 25 CO 0.09 0.19 0.00 -0.38 -2.88 0.00 0.00 179.24 176.26 1spy n ILE 26 N -4.34 1.36 -2.54 2.25 5.41 -1.24 -2.34 119.36 117.92 1spy n ILE 26 Ca -0.02 0.52 -0.02 0.00 1.00 0.00 0.00 62.75 64.23 1spy n ILE 26 Cb 0.23 -1.48 0.05 0.00 -0.71 0.00 0.00 39.64 37.72 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 -1.88 1.07 0.83 1.39 3.01 -0.54 -4.79 117.46 116.55 1spy n PHE 27 Ca 0.00 -1.69 0.11 0.00 1.01 0.00 0.00 57.45 56.88 1spy n PHE 27 Cb 0.06 -0.23 -0.02 0.00 -0.01 0.00 0.00 39.48 39.29 1spy n PHE 27 CO 0.00 0.00 0.00 1.55 1.01 0.00 0.00 176.76 179.32 1spy n VAL 28 N -0.37 0.04 -4.27 -4.37 3.14 -0.99 -4.14 118.33 107.37 1spy n VAL 28 Ca 0.13 -0.09 -0.33 0.00 -2.96 0.00 0.00 64.34 61.09 1spy n VAL 28 Cb 0.91 0.59 -0.09 0.00 -1.06 0.00 0.00 33.84 34.19 1spy n VAL 28 CO 0.00 0.00 0.00 0.18 -6.46 0.00 0.00 176.83 170.55 1spy n LEU 29 N -1.66 -0.86 0.00 6.55 4.32 -1.26 -3.80 117.00 120.29 1spy n LEU 29 Ca 0.03 -1.19 0.00 0.00 -0.02 0.00 0.00 56.01 54.83 1spy n LEU 29 Cb 0.37 -1.50 0.00 0.00 -1.62 0.00 0.00 43.42 40.68 1spy n LEU 29 CO 0.41 0.31 0.00 0.61 -1.22 0.00 0.00 177.39 177.50 1spy n GLY 30 N -1.94 0.25 7.00 -0.72 0.00 -1.26 -4.85 105.19 103.67 1spy n GLY 30 Ca -0.15 0.53 0.00 0.00 0.00 0.00 0.00 46.02 46.40 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 4.76 0.00 -0.07 4.61 0.00 -1.25 -3.69 120.51 124.88 1spy n ALA 31 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 1spy n ALA 31 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 1spy n ALA 31 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1spy n GLU 32 N 13.99 0.00 -2.66 0.00 1.02 -1.26 -4.91 120.64 126.82 1spy n GLU 32 Ca 0.00 0.47 -0.04 0.00 -0.02 0.00 0.00 57.16 57.57 1spy n GLU 32 Cb 0.00 -1.30 0.05 0.00 -0.02 0.00 0.00 31.44 30.17 1spy n GLU 32 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1spy n ASP 33 N -1.90 -1.19 -0.14 1.62 2.03 -1.24 -4.99 116.55 110.73 1spy n ASP 33 Ca 0.00 -1.03 0.00 0.00 0.52 0.00 0.00 54.79 54.28 1spy n ASP 33 Cb 0.00 0.61 0.00 0.00 -0.72 0.00 0.00 41.12 41.01 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 2.19 0.91 2.80 0.27 0.00 -1.26 -5.01 105.19 105.08 1spy n GLY 34 Ca 0.07 -0.15 -0.19 0.00 0.00 0.00 0.00 46.02 45.75 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 1.34 2.90 -0.02 0.00 -4.36 -0.36 -4.61 121.20 116.10 1spy s ILE 36 Ca -0.05 -0.94 -0.20 0.00 -0.26 0.00 0.00 60.65 59.20 1spy s ILE 36 Cb -0.13 -2.96 -0.05 0.00 1.25 0.00 0.00 42.46 40.56 1spy s ILE 36 CO -0.02 0.00 0.57 -0.44 0.24 0.00 0.00 174.94 175.29 1spy s SER 37 N -4.38 6.93 0.44 4.36 0.01 -1.26 -1.87 113.70 117.93 1spy s SER 37 Ca 0.56 1.10 0.26 0.00 1.31 0.00 0.00 55.95 59.18 1spy s SER 37 Cb -0.10 -2.35 1.29 0.00 0.21 0.00 0.00 66.02 65.07 1spy s SER 37 CO 0.34 0.10 1.75 0.71 0.41 0.00 0.00 173.24 176.55 1spy h THR 38 N 4.19 0.41 0.00 1.44 1.35 -1.77 1.13 112.91 119.66 1spy h THR 38 Ca -0.45 -0.08 -0.02 0.00 -0.55 0.00 0.00 66.41 65.31 1spy h THR 38 Cb 1.20 0.16 -0.00 0.00 -1.73 0.00 0.00 68.15 67.77 1spy h THR 38 CO 0.70 0.04 -0.10 0.50 -0.25 0.00 0.00 175.52 176.41 1spy h LYS 39 N 0.23 0.00 0.04 4.72 1.63 -1.92 -2.82 116.57 118.46 1spy h LYS 39 Ca 0.63 0.00 -0.32 0.00 -0.85 0.00 0.00 60.65 60.12 1spy h LYS 39 Cb 1.93 0.00 -0.04 0.00 -0.60 0.00 0.00 32.23 33.52 1spy h LYS 39 CO -0.24 0.10 -1.82 0.39 -3.45 0.00 0.00 179.45 174.43 1spy n GLU 40 N -3.48 0.68 -0.41 1.90 -0.58 0.38 -4.05 120.64 115.07 1spy n GLU 40 Ca -0.01 0.28 0.33 0.00 -0.42 0.00 0.00 57.16 57.34 1spy n GLU 40 Cb 0.25 -1.76 0.62 0.00 -0.57 0.00 0.00 31.44 29.97 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 0.29 -0.24 -4.62 6.46 -1.08 -0.73 115.31 115.41 1spy h LEU 41 Ca -0.34 0.12 0.03 0.00 -0.12 0.00 0.00 57.88 57.57 1spy h LEU 41 Cb 2.02 0.09 -0.06 0.00 -0.73 0.00 0.00 40.66 41.99 1spy h LEU 41 CO 0.08 -0.10 -0.40 1.23 -0.62 0.00 0.00 178.44 178.63 1spy h GLY 42 N 0.17 -1.26 1.69 3.75 0.00 -1.70 0.51 103.07 106.23 1spy h GLY 42 Ca 0.75 0.73 0.04 0.00 0.00 0.00 0.00 47.33 48.85 1spy h GLY 42 CO -0.36 -0.30 0.12 0.50 0.00 0.00 0.00 176.54 176.50 1spy h LYS 43 N -0.32 0.04 -0.05 4.80 1.57 -1.40 -0.61 116.57 120.60 1spy h LYS 43 Ca 0.04 -0.00 -0.12 0.00 -1.87 0.00 0.00 60.65 58.70 1spy h LYS 43 Cb 0.44 -0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.73 1spy h LYS 43 CO -0.40 0.03 -0.53 0.28 -0.57 0.00 0.00 179.45 178.27 1spy h VAL 44 N 0.04 1.37 0.05 0.50 2.07 -0.23 -0.94 116.25 119.12 1spy h VAL 44 Ca 0.08 -1.81 -0.00 0.00 0.82 0.00 0.00 66.70 65.79 1spy h VAL 44 Cb 0.26 1.92 0.00 0.00 -1.52 0.00 0.00 31.29 31.95 1spy h VAL 44 CO -0.01 0.53 -0.03 0.24 0.02 0.00 0.00 177.57 178.33 1spy h MET 45 N 0.10 -0.07 0.00 1.57 2.86 0.14 -3.21 114.93 116.32 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 0.97 0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.64 1spy h MET 45 CO 0.08 0.54 0.00 0.07 1.06 0.00 0.00 176.91 178.66 1spy h ARG 46 N -0.85 0.00 -0.06 1.72 0.11 -1.42 -2.68 114.38 111.20 1spy h ARG 46 Ca -0.01 0.00 -0.07 0.00 0.10 0.00 0.00 59.98 60.01 1spy h ARG 46 Cb 0.65 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.72 1spy h ARG 46 CO 0.01 0.00 -0.28 0.52 0.10 0.00 0.00 179.97 180.33 1spy h MET 47 N 0.00 0.10 0.00 0.08 2.86 -1.16 -2.89 114.93 113.92 1spy h MET 47 Ca 0.00 -0.03 -0.14 0.00 -2.06 0.00 0.00 59.70 57.47 1spy h MET 47 Cb 0.34 -0.01 -0.02 0.00 0.06 0.00 0.00 31.60 31.97 1spy h MET 47 CO 0.00 0.37 -1.55 1.28 1.06 0.00 0.00 176.91 178.08 1spy n LEU 48 N -4.18 0.63 0.00 1.22 4.77 -1.02 -4.98 117.00 113.44 1spy n LEU 48 Ca -0.02 0.27 0.00 0.00 -0.03 0.00 0.00 56.01 56.23 1spy n LEU 48 Cb 0.35 0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.53 1spy n LEU 48 CO 0.39 0.11 0.00 0.61 -1.33 0.00 0.00 177.39 177.16 1spy n GLY 49 N 1.38 2.83 3.67 -0.72 0.00 -1.09 -5.10 105.19 106.16 1spy n GLY 49 Ca -0.10 -0.59 -0.46 0.00 0.00 0.00 0.00 46.02 44.87 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 2.10 -3.73 1.61 1.13 -1.21 -4.85 117.38 112.43 1spy n GLN 50 Ca 0.00 0.76 -0.28 0.00 -1.94 0.00 0.00 57.00 55.54 1spy n GLN 50 Cb 0.00 -2.50 -0.11 0.00 0.11 0.00 0.00 30.24 27.74 1spy n GLN 50 CO 0.00 0.00 0.00 0.09 -1.44 0.00 0.00 177.06 175.71 1spy n ASN 51 N 3.11 2.62 -2.97 1.08 3.02 -1.26 -3.36 115.26 117.51 1spy n ASN 51 Ca 0.16 -3.13 -0.14 0.00 -0.03 0.00 0.00 54.58 51.43 1spy n ASN 51 Cb 0.29 -0.71 0.11 0.00 -0.61 0.00 0.00 39.78 38.86 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 1.85 -1.47 -3.81 3.52 -0.04 -1.26 -5.04 135.00 128.75 1spy n PRO 52 Ca 0.23 -0.89 -0.35 0.00 -0.04 0.00 0.00 63.50 62.45 1spy n PRO 52 Cb 0.38 -0.73 -0.05 0.00 -0.04 0.00 0.00 33.50 33.06 1spy n PRO 52 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1spy s THR 53 N -2.12 5.38 -0.03 0.52 2.01 -1.26 -5.02 115.64 115.12 1spy s THR 53 Ca 0.35 0.14 -0.21 0.00 0.31 0.00 0.00 61.69 62.28 1spy s THR 53 Cb -0.02 -3.52 -0.14 0.00 0.01 0.00 0.00 72.50 68.83 1spy s THR 53 CO 0.26 0.44 0.91 1.55 -0.69 0.00 0.00 174.62 177.08 1spy h PRO 54 N 4.27 -0.39 0.00 4.92 0.13 -2.00 -1.62 132.00 137.31 1spy h PRO 54 Ca -0.51 0.03 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 1spy h PRO 54 Cb 1.21 0.09 0.00 0.00 0.13 0.00 0.00 31.00 32.42 1spy h PRO 54 CO 0.64 -0.06 0.17 0.93 -0.23 0.00 0.00 178.00 179.44 1spy h GLU 55 N -0.94 0.00 0.00 0.86 4.39 -2.00 -2.65 114.58 114.24 1spy h GLU 55 Ca -0.04 0.00 -0.05 0.00 0.34 0.00 0.00 59.36 59.61 1spy h GLU 55 Cb 0.51 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.15 1spy h GLU 55 CO 0.07 0.00 -0.58 0.93 -1.16 0.00 0.00 179.01 178.27 1spy h GLU 56 N 0.00 0.00 -0.87 2.33 5.08 -1.95 -3.22 114.58 115.96 1spy h GLU 56 Ca 0.00 0.00 0.22 0.00 -1.00 0.00 0.00 59.36 58.58 1spy h GLU 56 Cb 0.33 0.00 -0.15 0.00 0.50 0.00 0.00 28.75 29.43 1spy h GLU 56 CO 0.00 0.28 0.03 -0.07 -1.00 0.00 0.00 179.01 178.26 1spy h LEU 57 N -1.00 -0.37 -1.29 1.33 4.07 -0.95 1.86 115.31 118.96 1spy h LEU 57 Ca -0.08 0.23 0.00 0.00 0.08 0.00 0.00 57.88 58.11 1spy h LEU 57 Cb 0.64 0.40 0.00 0.00 1.08 0.00 0.00 40.66 42.78 1spy h LEU 57 CO -0.05 -0.24 0.00 -0.61 -1.08 0.00 0.00 178.44 176.46 1spy h GLN 58 N 0.08 0.00 0.00 1.13 5.75 -1.68 -2.06 115.11 118.33 1spy h GLN 58 Ca 0.50 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 59.00 1spy h GLN 58 Cb 0.96 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.51 1spy h GLN 58 CO -0.77 0.00 -0.03 -1.91 -2.65 0.00 0.00 178.83 173.47 1spy n GLU 59 N -2.83 0.02 -0.06 1.69 2.13 0.63 -3.77 120.64 118.46 1spy n GLU 59 Ca 0.01 0.02 -0.06 0.00 0.66 0.00 0.00 57.16 57.79 1spy n GLU 59 Cb 0.27 -1.53 -0.08 0.00 0.27 0.00 0.00 31.44 30.38 1spy n GLU 59 CO 0.00 0.00 0.00 -0.12 -0.41 0.00 0.00 177.13 176.60 1spy n MET 60 N -1.56 1.86 0.16 5.31 1.56 -0.83 -4.43 117.12 119.18 1spy n MET 60 Ca 0.07 0.01 0.10 0.00 -0.27 0.00 0.00 57.70 57.61 1spy n MET 60 Cb 0.35 -1.28 0.53 0.00 2.15 0.00 0.00 33.22 34.98 1spy n MET 60 CO 0.00 0.00 0.00 -0.89 -0.73 0.00 0.00 175.97 174.35 1spy n ILE 61 N -2.50 1.00 0.30 1.12 5.41 -0.86 -2.11 119.36 121.73 1spy n ILE 61 Ca -0.19 0.73 -0.12 0.00 1.00 0.00 0.00 62.75 64.17 1spy n ILE 61 Cb 0.83 -1.73 -0.06 0.00 -0.71 0.00 0.00 39.64 37.97 1spy n ILE 61 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 176.55 176.99 1spy h ASP 62 N 0.00 -0.66 -0.13 4.38 5.19 -1.78 0.08 116.42 123.51 1spy h ASP 62 Ca 0.00 0.02 0.00 0.00 -0.62 0.00 0.00 57.03 56.43 1spy h ASP 62 Cb 0.09 0.17 0.00 0.00 0.18 0.00 0.00 39.33 39.78 1spy h ASP 62 CO 0.00 -0.42 0.00 -1.84 -3.12 0.00 0.00 179.24 173.86 1spy n GLU 63 N -4.37 1.45 -0.12 3.56 0.00 -1.11 -3.92 120.64 116.12 1spy n GLU 63 Ca -0.10 -0.68 -0.20 0.00 0.00 0.00 0.00 57.16 56.18 1spy n GLU 63 Cb 0.31 -1.30 -0.10 0.00 0.00 0.00 0.00 31.44 30.35 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 -0.07 1.32 -1.67 3.84 0.31 -0.89 -4.62 118.33 116.56 1spy n VAL 64 Ca 0.13 -0.44 -0.40 0.00 -0.01 0.00 0.00 64.34 63.62 1spy n VAL 64 Cb 0.21 -1.52 -0.01 0.00 -0.91 0.00 0.00 33.84 31.61 1spy n VAL 64 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1spy n ASP 65 N -3.54 6.90 0.12 4.52 8.00 0.01 -4.71 116.55 127.84 1spy n ASP 65 Ca -0.43 -2.81 -0.05 0.00 0.71 0.00 0.00 54.79 52.21 1spy n ASP 65 Cb 0.89 -1.54 -0.02 0.00 -0.02 0.00 0.00 41.12 40.43 1spy n ASP 65 CO 0.00 0.00 0.00 -0.33 -0.39 0.00 0.00 177.20 176.48 1spy h GLU 66 N 5.28 -0.30 0.23 -1.24 3.07 -1.82 -2.63 114.58 117.18 1spy h GLU 66 Ca 0.71 0.02 -0.34 0.00 -0.50 0.00 0.00 59.36 59.25 1spy h GLU 66 Cb 0.42 0.07 0.03 0.00 -0.84 0.00 0.00 28.75 28.43 1spy h GLU 66 CO 1.74 -0.20 -1.53 -0.44 -1.40 0.00 0.00 179.01 177.18 1spy h ASP 67 N -0.46 0.76 -0.63 1.42 3.32 -1.95 -3.32 116.42 115.56 1spy h ASP 67 Ca -0.03 -0.93 0.10 0.00 0.02 0.00 0.00 57.03 56.19 1spy h ASP 67 Cb 0.24 -0.25 -0.07 0.00 0.22 0.00 0.00 39.33 39.47 1spy h ASP 67 CO 0.05 1.72 0.25 1.23 -1.72 0.00 0.00 179.24 180.78 1spy h GLY 68 N 0.27 0.90 -4.50 2.75 0.00 -1.77 -3.47 103.07 97.26 1spy h GLY 68 Ca -0.28 -0.14 -0.22 0.00 0.00 0.00 0.00 47.33 46.70 1spy h GLY 68 CO 0.24 -0.01 -0.53 -1.26 0.00 0.00 0.00 176.54 174.98 1spy n SER 69 N -4.98 -2.35 0.00 0.19 2.88 -0.99 -3.85 113.62 104.52 1spy n SER 69 Ca 0.09 -0.43 0.00 0.00 -1.33 0.00 0.00 58.87 57.21 1spy n SER 69 Cb 0.28 -3.65 0.00 0.00 -0.75 0.00 0.00 64.21 60.09 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 -1.11 1.17 2.90 0.46 0.00 -1.26 -5.08 105.19 102.27 1spy n GLY 70 Ca -0.18 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.70 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 -0.04 0.05 2.61 -4.23 -1.25 -1.96 115.64 108.82 1spy s THR 71 Ca 0.00 0.14 0.02 0.00 -1.18 0.00 0.00 61.69 60.67 1spy s THR 71 Cb 0.00 -0.18 -0.04 0.00 1.34 0.00 0.00 72.50 73.62 1spy s THR 71 CO 0.00 0.06 0.06 0.68 -0.54 0.00 0.00 174.62 174.88 1spy s VAL 72 N 0.85 4.45 0.00 2.29 -7.23 -0.78 -4.41 120.40 115.57 1spy s VAL 72 Ca -0.07 -0.70 0.00 0.00 -1.81 0.00 0.00 61.98 59.40 1spy s VAL 72 Cb -0.09 -3.10 0.00 0.00 0.56 0.00 0.00 36.38 33.75 1spy s VAL 72 CO -0.04 0.20 0.00 -0.67 -0.31 0.00 0.00 175.10 174.29 1spy n ASP 73 N 0.74 0.93 0.24 4.85 -0.08 -1.26 -1.22 116.55 120.75 1spy n ASP 73 Ca -0.11 -0.55 0.11 0.00 -1.51 0.00 0.00 54.79 52.73 1spy n ASP 73 Cb 0.52 0.00 0.57 0.00 2.34 0.00 0.00 41.12 44.55 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 0.26 0.00 0.06 -0.67 3.57 -1.96 -1.45 116.94 116.75 1spy h PHE 74 Ca 0.00 0.00 -0.27 0.00 3.53 0.00 0.00 57.97 61.23 1spy h PHE 74 Cb 0.00 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 38.72 1spy h PHE 74 CO 0.00 0.20 -1.32 0.38 -2.23 0.00 0.00 178.31 175.34 1spy h ASP 75 N 0.00 0.21 0.00 0.41 2.03 -1.94 -3.20 116.42 113.94 1spy h ASP 75 Ca -0.00 -0.27 -0.04 0.00 -0.73 0.00 0.00 57.03 55.99 1spy h ASP 75 Cb 0.56 -0.07 -0.01 0.00 -0.83 0.00 0.00 39.33 38.99 1spy h ASP 75 CO 0.03 1.22 -0.22 -0.33 -1.03 0.00 0.00 179.24 178.90 1spy h GLU 76 N 0.04 0.00 0.31 4.15 5.08 -1.88 -3.28 114.58 119.00 1spy h GLU 76 Ca -0.15 0.00 -0.00 0.00 -1.00 0.00 0.00 59.36 58.21 1spy h GLU 76 Cb 1.92 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 31.14 1spy h GLU 76 CO 0.15 0.79 -0.49 0.35 -1.00 0.00 0.00 179.01 178.81 1spy h PHE 77 N -1.00 -1.38 -0.87 4.33 3.57 -1.45 -0.28 116.94 119.87 1spy h PHE 77 Ca -0.06 0.02 0.15 0.00 3.53 0.00 0.00 57.97 61.62 1spy h PHE 77 Cb 0.86 0.56 -0.15 0.00 2.79 0.00 0.00 35.95 40.01 1spy h PHE 77 CO 0.18 -0.60 -0.33 -0.07 -2.23 0.00 0.00 178.31 175.27 1spy h LEU 78 N -0.84 -1.18 0.32 0.59 3.38 -1.74 0.40 115.31 116.24 1spy h LEU 78 Ca -0.04 0.28 -0.01 0.00 0.09 0.00 0.00 57.88 58.20 1spy h LEU 78 Cb 0.77 0.65 -0.00 0.00 0.09 0.00 0.00 40.66 42.17 1spy h LEU 78 CO -0.16 -0.29 -0.17 0.58 0.09 0.00 0.00 178.44 178.49 1spy h VAL 79 N -0.04 0.65 -0.21 1.22 2.07 -1.52 -0.84 116.25 117.58 1spy h VAL 79 Ca 0.34 0.00 0.06 0.00 0.82 0.00 0.00 66.70 67.93 1spy h VAL 79 Cb 0.60 0.65 -0.01 0.00 -1.52 0.00 0.00 31.29 31.01 1spy h VAL 79 CO -0.89 0.00 0.22 0.24 0.02 0.00 0.00 177.57 177.15 1spy h MET 80 N -0.46 0.00 0.11 1.57 2.86 0.83 -2.02 114.93 117.82 1spy h MET 80 Ca -0.04 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.60 1spy h MET 80 Cb 0.36 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.02 1spy h MET 80 CO 0.06 0.00 -0.05 0.52 1.06 0.00 0.00 176.91 178.49 1spy h MET 81 N 0.00 -0.14 -0.58 1.72 2.07 0.72 -3.26 114.93 115.45 1spy h MET 81 Ca 0.10 0.01 0.17 0.00 -2.07 0.00 0.00 59.70 57.91 1spy h MET 81 Cb 0.53 0.03 -0.02 0.00 -1.87 0.00 0.00 31.60 30.27 1spy h MET 81 CO -0.00 0.21 0.44 -0.39 1.07 0.00 0.00 176.91 178.24 1spy h VAL 82 N -0.98 0.63 0.19 -2.22 -1.51 -0.82 -2.48 116.25 109.08 1spy h VAL 82 Ca -0.02 0.00 -0.01 0.00 -1.23 0.00 0.00 66.70 65.45 1spy h VAL 82 Cb 0.42 0.69 0.00 0.00 -2.13 0.00 0.00 31.29 30.27 1spy h VAL 82 CO 0.03 0.00 -0.11 -0.09 -1.23 0.00 0.00 177.57 176.17 1spy h ARG 83 N 0.00 -0.27 -0.89 5.19 9.65 -1.42 -2.78 114.38 123.86 1spy h ARG 83 Ca 0.27 0.02 0.19 0.00 -1.10 0.00 0.00 59.98 59.37 1spy h ARG 83 Cb 1.15 0.06 -0.07 0.00 -1.39 0.00 0.00 29.97 29.72 1spy h ARG 83 CO -0.00 -0.18 0.59 0.00 2.80 0.00 0.00 179.97 183.18 1spy s MET 85 N -5.46 2.29 -0.09 0.00 -1.94 -0.96 -4.71 119.30 108.43 1spy s MET 85 Ca -0.08 1.31 0.13 0.00 -1.71 0.00 0.00 55.69 55.34 1spy s MET 85 Cb 0.23 -4.53 0.20 0.00 2.01 0.00 0.00 34.83 32.74 1spy s MET 85 CO 0.78 -3.07 1.09 0.36 -0.01 0.00 0.00 175.02 174.17 1spy n LYS 86 N 9.01 1.28 -2.12 2.03 2.85 -1.26 -4.93 118.16 125.02 1spy n LYS 86 Ca 0.33 -2.15 -0.27 0.00 -1.05 0.00 0.00 58.31 55.16 1spy n LYS 86 Cb 0.54 -1.26 0.13 0.00 -0.65 0.00 0.00 35.03 33.78 1spy n LYS 86 CO 0.00 0.00 0.00 0.16 -0.05 0.00 0.00 177.40 177.51 1spy s ASP 87 N -2.29 3.97 0.00 -5.58 -4.77 -1.26 -5.03 116.67 101.71 1spy s ASP 87 Ca 0.22 0.27 0.00 0.00 -3.30 0.00 0.00 52.55 49.74 1spy s ASP 87 Cb 0.20 -0.59 0.00 0.00 -1.09 0.00 0.00 42.92 41.44 1spy s ASP 87 CO 0.02 -2.17 0.00 -0.67 0.70 0.00 0.00 175.17 173.05 1spy n ASP 88 N -3.32 2.04 0.00 2.11 -0.08 -1.26 -5.27 116.55 110.78 1spy n ASP 88 Ca 0.12 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.40 1spy n ASP 88 Cb 0.60 0.06 0.00 0.00 2.34 0.00 0.00 41.12 44.12 1spy n ASP 88 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08