#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 -3.21 -3.24 7.83 2.03 -1.26 -5.05 116.55 113.65 1spy n ASP 2 Ca 0.00 1.37 -0.18 0.00 0.52 0.00 0.00 54.79 56.50 1spy n ASP 2 Cb 0.00 -4.45 -0.05 0.00 -0.72 0.00 0.00 41.12 35.90 1spy n ASP 2 CO 0.00 0.00 0.00 -0.90 -1.92 0.00 0.00 177.20 174.38 1spy n ASP 3 N 1.91 1.63 -0.02 1.67 5.75 -1.26 -5.05 116.55 121.18 1spy n ASP 3 Ca -0.26 -2.43 -0.17 0.00 -0.01 0.00 0.00 54.79 51.92 1spy n ASP 3 Cb 0.40 0.55 -0.08 0.00 -1.03 0.00 0.00 41.12 40.97 1spy n ASP 3 CO 0.00 0.00 0.00 0.16 -0.11 0.00 0.00 177.20 177.25 1spy h ILE 4 N 1.37 1.31 -0.05 2.12 3.07 -2.01 -3.01 117.51 120.30 1spy h ILE 4 Ca -0.23 -1.93 0.01 0.00 1.55 0.00 0.00 64.86 64.27 1spy h ILE 4 Cb 0.81 2.07 -0.00 0.00 -0.27 0.00 0.00 36.82 39.43 1spy h ILE 4 CO 0.36 0.60 0.16 1.88 -1.05 0.00 0.00 178.15 180.11 1spy h TYR 5 N 0.38 0.00 -0.08 0.16 0.05 -2.00 -0.97 116.97 114.51 1spy h TYR 5 Ca -0.05 0.00 -0.22 0.00 0.05 0.00 0.00 58.73 58.51 1spy h TYR 5 Cb 1.32 0.00 0.01 0.00 1.01 0.00 0.00 36.73 39.08 1spy h TYR 5 CO 0.10 0.00 -0.82 0.87 -1.05 0.00 0.00 178.16 177.25 1spy h LYS 6 N 0.00 0.71 0.00 4.88 1.57 -1.94 -3.06 116.57 118.73 1spy h LYS 6 Ca 0.02 -0.65 0.00 0.00 -1.87 0.00 0.00 60.65 58.15 1spy h LYS 6 Cb 0.35 0.16 0.00 0.00 0.08 0.00 0.00 32.23 32.81 1spy h LYS 6 CO -0.00 1.25 0.00 0.00 -0.57 0.00 0.00 179.45 180.13 1spy h ALA 7 N 0.47 1.00 -0.39 3.86 0.00 -1.25 -3.01 119.26 119.94 1spy h ALA 7 Ca -0.08 0.00 0.03 0.00 0.00 0.00 0.00 54.91 54.86 1spy h ALA 7 Cb 1.47 0.00 -0.03 0.00 0.00 0.00 0.00 17.79 19.23 1spy h ALA 7 CO 0.17 0.00 0.20 0.00 0.00 0.00 0.00 179.25 179.62 1spy h ALA 8 N 2.07 0.48 0.03 0.00 0.00 -1.41 -2.39 119.26 118.05 1spy h ALA 8 Ca 0.00 0.01 -0.21 0.00 0.00 0.00 0.00 54.91 54.71 1spy h ALA 8 Cb 0.36 -0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 1spy h ALA 8 CO 0.00 -0.16 -0.97 0.28 0.00 0.00 0.00 179.25 178.40 1spy h VAL 9 N 0.41 1.54 -0.94 0.00 2.07 -1.68 -3.24 116.25 114.41 1spy h VAL 9 Ca 0.16 -2.87 0.11 0.00 0.82 0.00 0.00 66.70 64.93 1spy h VAL 9 Cb 0.06 2.64 -0.07 0.00 -1.52 0.00 0.00 31.29 32.40 1spy h VAL 9 CO -0.11 0.83 0.60 -0.33 0.02 0.00 0.00 177.57 178.58 1spy h GLU 10 N 0.08 0.89 -0.41 1.57 5.08 -1.39 -1.44 114.58 118.94 1spy h GLU 10 Ca -0.06 -0.05 -0.14 0.00 -1.00 0.00 0.00 59.36 58.11 1spy h GLU 10 Cb 1.65 -0.20 -0.01 0.00 0.50 0.00 0.00 28.75 30.69 1spy h GLU 10 CO 0.15 0.59 -0.29 1.96 -1.00 0.00 0.00 179.01 180.42 1spy h GLN 11 N 0.92 0.93 -6.65 2.33 4.20 -1.47 -3.44 115.11 111.92 1spy h GLN 11 Ca 0.45 -0.44 -0.58 0.00 0.06 0.00 0.00 58.65 58.14 1spy h GLN 11 Cb 0.46 -0.01 0.14 0.00 0.30 0.00 0.00 27.48 28.38 1spy h GLN 11 CO -0.21 1.10 0.09 1.28 -0.67 0.00 0.00 178.83 180.42 1spy n LEU 12 N -4.13 2.53 -4.99 1.46 4.77 -0.55 -4.98 117.00 111.11 1spy n LEU 12 Ca -0.01 0.97 -0.23 0.00 -0.03 0.00 0.00 56.01 56.71 1spy n LEU 12 Cb 0.49 -1.33 0.09 0.00 -2.33 0.00 0.00 43.42 40.34 1spy n LEU 12 CO 0.47 -1.72 0.50 0.42 -1.33 0.00 0.00 177.39 175.73 1spy s THR 13 N -1.36 2.24 0.09 -5.08 -4.23 -1.26 -4.97 115.64 101.07 1spy s THR 13 Ca 0.66 -0.62 0.23 0.00 -1.18 0.00 0.00 61.69 60.78 1spy s THR 13 Cb -0.53 -2.62 0.22 0.00 1.34 0.00 0.00 72.50 70.91 1spy s THR 13 CO 0.55 0.00 1.79 1.05 -0.54 0.00 0.00 174.62 177.47 1spy h GLU 14 N -0.38 0.00 0.00 3.99 4.11 -1.97 -2.88 114.58 117.45 1spy h GLU 14 Ca -0.37 0.00 -0.05 0.00 0.07 0.00 0.00 59.36 59.00 1spy h GLU 14 Cb 1.28 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 30.52 1spy h GLU 14 CO 0.43 0.24 -0.26 1.05 0.07 0.00 0.00 179.01 180.54 1spy h GLU 15 N 0.00 0.00 0.18 1.06 4.11 -2.01 -3.23 114.58 114.68 1spy h GLU 15 Ca -0.00 0.00 -0.32 0.00 0.07 0.00 0.00 59.36 59.11 1spy h GLU 15 Cb 0.81 0.00 0.01 0.00 0.50 0.00 0.00 28.75 30.07 1spy h GLU 15 CO 0.03 0.26 -1.50 1.96 0.07 0.00 0.00 179.01 179.82 1spy h GLN 16 N 0.00 0.38 0.64 1.06 1.08 -1.89 -3.31 115.11 113.07 1spy h GLN 16 Ca -0.00 -0.65 -0.03 0.00 -1.45 0.00 0.00 58.65 56.52 1spy h GLN 16 Cb 1.18 0.24 0.01 0.00 -0.05 0.00 0.00 27.48 28.86 1spy h GLN 16 CO 0.03 1.29 -0.31 0.87 -0.95 0.00 0.00 178.83 179.76 1spy h LYS 17 N 0.10 -0.83 -1.07 1.46 1.57 -1.59 -2.49 116.57 113.71 1spy h LYS 17 Ca -0.25 0.06 0.32 0.00 -1.87 0.00 0.00 60.65 58.91 1spy h LYS 17 Cb 2.08 0.19 -0.13 0.00 0.08 0.00 0.00 32.23 34.45 1spy h LYS 17 CO 0.21 -0.53 0.65 -0.91 -0.57 0.00 0.00 179.45 178.30 1spy h ASN 18 N -0.93 0.46 -0.14 0.86 2.35 -1.71 0.24 115.58 116.72 1spy h ASN 18 Ca -0.09 0.15 -0.02 0.00 -0.55 0.00 0.00 56.30 55.79 1spy h ASN 18 Cb 0.68 0.10 -0.01 0.00 0.05 0.00 0.00 38.32 39.14 1spy h ASN 18 CO 0.14 -0.07 0.02 -0.08 -1.65 0.00 0.00 177.43 175.79 1spy h GLU 19 N 0.32 0.24 -0.56 0.81 4.81 -1.55 -2.48 114.58 116.16 1spy h GLU 19 Ca 0.71 -0.07 -0.10 0.00 -0.13 0.00 0.00 59.36 59.77 1spy h GLU 19 Cb 1.77 -0.03 -0.02 0.00 0.63 0.00 0.00 28.75 31.11 1spy h GLU 19 CO -0.48 0.43 -0.06 0.74 -0.73 0.00 0.00 179.01 178.91 1spy h PHE 20 N 0.01 1.13 -0.27 0.92 0.04 -0.25 -2.62 116.94 115.89 1spy h PHE 20 Ca 0.04 -0.21 0.03 0.00 2.80 0.00 0.00 57.97 60.63 1spy h PHE 20 Cb 0.31 -0.29 -0.01 0.00 2.20 0.00 0.00 35.95 38.16 1spy h PHE 20 CO 0.02 1.02 0.18 -0.22 -0.60 0.00 0.00 178.31 178.72 1spy h LYS 21 N 0.92 0.26 0.15 1.51 3.11 -0.66 0.99 116.57 122.85 1spy h LYS 21 Ca 0.15 -0.02 -0.01 0.00 -2.81 0.00 0.00 60.65 57.97 1spy h LYS 21 Cb 0.61 -0.06 0.00 0.00 -1.00 0.00 0.00 32.23 31.79 1spy h LYS 21 CO 0.04 0.17 -0.07 0.00 -2.81 0.00 0.00 179.45 176.78 1spy h ALA 22 N 1.84 -0.20 0.00 5.00 0.00 -1.08 -1.57 119.26 123.25 1spy h ALA 22 Ca 0.11 -0.24 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1spy h ALA 22 Cb 0.12 0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.98 1spy h ALA 22 CO -0.02 -0.29 0.00 0.00 0.00 0.00 0.00 179.25 178.93 1spy h ALA 23 N -0.22 1.00 0.16 0.00 0.00 -1.28 -2.98 119.26 115.95 1spy h ALA 23 Ca -0.02 0.00 -0.36 0.00 0.00 0.00 0.00 54.91 54.53 1spy h ALA 23 Cb 0.54 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.32 1spy h ALA 23 CO 0.03 0.00 -1.85 0.35 0.00 0.00 0.00 179.25 177.78 1spy h PHE 24 N 0.00 0.63 0.00 0.00 3.57 -0.77 -3.31 116.94 117.05 1spy h PHE 24 Ca 0.00 -0.46 0.00 0.00 3.53 0.00 0.00 57.97 61.04 1spy h PHE 24 Cb 0.33 -0.03 0.00 0.00 2.79 0.00 0.00 35.95 39.05 1spy h PHE 24 CO 0.00 1.72 0.00 -0.25 -2.23 0.00 0.00 178.31 177.55 1spy n ASP 25 N -3.55 0.00 -0.75 0.41 8.00 -0.60 -1.96 116.55 118.11 1spy n ASP 25 Ca -0.28 0.45 0.03 0.00 0.71 0.00 0.00 54.79 55.70 1spy n ASP 25 Cb 1.07 -0.46 0.12 0.00 -0.02 0.00 0.00 41.12 41.82 1spy n ASP 25 CO 0.00 0.00 0.00 -0.38 -0.39 0.00 0.00 177.20 176.43 1spy n ILE 26 N -1.46 0.67 -1.94 0.53 5.41 -1.22 -3.81 119.36 117.54 1spy n ILE 26 Ca 0.02 -0.40 0.00 0.00 1.00 0.00 0.00 62.75 63.37 1spy n ILE 26 Cb 0.08 -0.19 0.00 0.00 -0.71 0.00 0.00 39.64 38.82 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 0.20 0.00 1.47 1.39 3.72 -0.83 -4.88 117.46 118.54 1spy n PHE 27 Ca 0.09 0.00 0.15 0.00 -0.05 0.00 0.00 57.45 57.63 1spy n PHE 27 Cb 0.42 0.14 0.77 0.00 -0.94 0.00 0.00 39.48 39.86 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 0.00 0.03 -3.77 -4.37 0.31 -1.24 -3.25 118.33 106.03 1spy n VAL 28 Ca 0.00 0.01 -0.29 0.00 -0.01 0.00 0.00 64.34 64.04 1spy n VAL 28 Cb 0.56 -0.52 -0.06 0.00 -0.91 0.00 0.00 33.84 32.90 1spy n VAL 28 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 1spy n LEU 29 N -1.24 -0.64 -3.85 7.52 7.94 -1.26 0.28 117.00 125.75 1spy n LEU 29 Ca 0.15 -0.93 -0.33 0.00 -1.11 0.00 0.00 56.01 53.80 1spy n LEU 29 Cb 0.22 -1.17 0.02 0.00 0.53 0.00 0.00 43.42 43.01 1spy n LEU 29 CO 0.22 0.15 -0.15 0.61 -1.11 0.00 0.00 177.39 177.11 1spy n GLY 30 N -1.25 -0.72 0.00 -3.96 0.00 -1.26 -4.96 105.19 93.04 1spy n GLY 30 Ca -0.00 0.34 0.00 0.00 0.00 0.00 0.00 46.02 46.36 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 -4.42 0.00 0.11 4.61 0.00 0.14 -4.79 120.51 116.17 1spy n ALA 31 Ca -0.17 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.46 1spy n ALA 31 Cb 0.62 0.00 0.59 0.00 0.00 0.00 0.00 19.45 20.66 1spy n ALA 31 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 177.50 178.99 1spy h GLU 32 N 0.00 0.00 0.00 0.00 4.57 -1.88 -3.43 114.58 113.84 1spy h GLU 32 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.18 1spy h GLU 32 Cb 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 28.59 1spy h GLU 32 CO 0.00 0.00 0.00 -3.47 -1.18 0.00 0.00 179.01 174.36 1spy n ASP 33 N -3.23 0.00 -2.48 1.04 2.03 -1.26 -4.98 116.55 107.67 1spy n ASP 33 Ca 0.08 0.00 -0.15 0.00 0.52 0.00 0.00 54.79 55.24 1spy n ASP 33 Cb 0.83 0.00 0.03 0.00 -0.72 0.00 0.00 41.12 41.26 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 0.00 4.00 3.53 0.27 0.00 -1.26 -4.87 105.19 106.87 1spy n GLY 34 Ca 0.00 -1.94 -0.33 0.00 0.00 0.00 0.00 46.02 43.75 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 -0.83 1.99 -0.15 0.00 -4.36 -0.22 -4.16 121.20 113.47 1spy s ILE 36 Ca 0.13 -1.48 -0.19 0.00 -0.26 0.00 0.00 60.65 58.85 1spy s ILE 36 Cb -0.11 -2.47 -0.04 0.00 1.25 0.00 0.00 42.46 41.09 1spy s ILE 36 CO 0.03 0.00 0.52 -0.44 0.24 0.00 0.00 174.94 175.29 1spy s SER 37 N -4.19 6.67 0.46 4.36 0.01 -1.20 -2.25 113.70 117.56 1spy s SER 37 Ca 0.39 0.80 0.32 0.00 1.31 0.00 0.00 55.95 58.77 1spy s SER 37 Cb -0.02 -2.30 1.44 0.00 0.21 0.00 0.00 66.02 65.35 1spy s SER 37 CO 0.23 -0.09 1.65 0.71 0.41 0.00 0.00 173.24 176.15 1spy h THR 38 N 4.89 0.18 0.00 1.44 1.35 -1.89 2.06 112.91 120.94 1spy h THR 38 Ca -0.38 -0.04 -0.01 0.00 -0.55 0.00 0.00 66.41 65.44 1spy h THR 38 Cb 1.17 0.07 -0.00 0.00 -1.73 0.00 0.00 68.15 67.66 1spy h THR 38 CO 0.75 0.02 -0.04 0.07 -0.25 0.00 0.00 175.52 176.07 1spy h LYS 39 N 0.10 0.00 0.00 4.72 2.10 -1.92 -1.54 116.57 120.04 1spy h LYS 39 Ca 0.79 0.00 -0.18 0.00 -2.00 0.00 0.00 60.65 59.25 1spy h LYS 39 Cb 2.57 0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 33.87 1spy h LYS 39 CO -0.32 0.04 -1.20 0.93 -2.00 0.00 0.00 179.45 176.90 1spy h GLU 40 N 0.00 0.00 -0.80 0.07 5.08 0.30 -3.32 114.58 115.90 1spy h GLU 40 Ca -0.00 0.00 0.23 0.00 -1.00 0.00 0.00 59.36 58.59 1spy h GLU 40 Cb 0.12 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.34 1spy h GLU 40 CO 0.00 0.48 0.95 -0.07 -1.00 0.00 0.00 179.01 179.38 1spy h LEU 41 N 0.00 0.00 0.00 1.33 -0.00 -1.03 -2.39 115.31 113.22 1spy h LEU 41 Ca -0.13 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.75 1spy h LEU 41 Cb 1.65 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 42.31 1spy h LEU 41 CO 0.07 0.00 0.00 0.61 -0.00 0.00 0.00 178.44 179.12 1spy n GLY 42 N -1.63 -2.97 0.50 0.83 0.00 -1.25 -0.00 105.19 100.66 1spy n GLY 42 Ca 0.17 0.02 0.32 0.00 0.00 0.00 0.00 46.02 46.53 1spy n GLY 42 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1spy h LYS 43 N 0.00 0.05 -0.13 1.61 -0.00 -1.76 0.65 116.57 116.99 1spy h LYS 43 Ca 0.00 -0.00 -0.12 0.00 -0.00 0.00 0.00 60.65 60.53 1spy h LYS 43 Cb 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 32.23 32.21 1spy h LYS 43 CO 0.00 0.03 -0.44 0.28 -0.00 0.00 0.00 179.45 179.32 1spy h VAL 44 N 0.05 1.32 -0.02 0.07 2.07 -1.30 0.71 116.25 119.16 1spy h VAL 44 Ca 0.53 -1.61 -0.12 0.00 0.82 0.00 0.00 66.70 66.33 1spy h VAL 44 Cb 2.02 1.71 0.01 0.00 -1.52 0.00 0.00 31.29 33.51 1spy h VAL 44 CO -0.04 0.48 -0.46 0.24 0.02 0.00 0.00 177.57 177.81 1spy h MET 45 N 0.25 0.34 0.00 1.57 2.86 0.41 -3.15 114.93 117.20 1spy h MET 45 Ca 0.02 -0.34 0.00 0.00 -2.06 0.00 0.00 59.70 57.32 1spy h MET 45 Cb 0.88 0.09 0.00 0.00 0.06 0.00 0.00 31.60 32.63 1spy h MET 45 CO 0.07 1.02 0.00 2.89 1.06 0.00 0.00 176.91 181.95 1spy n ARG 46 N -4.33 0.11 0.13 1.72 1.85 0.27 -2.17 116.66 114.25 1spy n ARG 46 Ca -0.10 0.05 -0.01 0.00 -1.00 0.00 0.00 57.85 56.79 1spy n ARG 46 Cb 0.60 -1.50 0.18 0.00 -1.05 0.00 0.00 32.46 30.69 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 0.03 0.00 2.89 2.86 -0.81 -3.22 114.93 116.68 1spy h MET 47 Ca 0.00 -0.02 -0.02 0.00 -2.06 0.00 0.00 59.70 57.61 1spy h MET 47 Cb 0.39 0.00 -0.00 0.00 0.06 0.00 0.00 31.60 32.05 1spy h MET 47 CO 0.00 0.61 -1.97 1.28 1.06 0.00 0.00 176.91 177.89 1spy n LEU 48 N -3.84 0.00 0.00 1.22 4.77 -1.19 -5.01 117.00 112.95 1spy n LEU 48 Ca -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.97 1spy n LEU 48 Cb 0.60 0.02 0.00 0.00 -2.33 0.00 0.00 43.42 41.71 1spy n LEU 48 CO 0.42 0.02 0.00 0.61 -1.33 0.00 0.00 177.39 177.11 1spy n GLY 49 N 1.33 2.56 3.64 -0.72 0.00 -1.15 -5.11 105.19 105.75 1spy n GLY 49 Ca -0.05 -0.33 -0.51 0.00 0.00 0.00 0.00 46.02 45.13 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 1.48 -3.18 1.61 1.13 -0.92 -4.70 117.38 112.80 1spy n GLN 50 Ca 0.00 0.53 -0.22 0.00 -1.94 0.00 0.00 57.00 55.38 1spy n GLN 50 Cb 0.00 -2.23 -0.05 0.00 0.11 0.00 0.00 30.24 28.07 1spy n GLN 50 CO 0.00 0.00 0.00 0.27 -1.44 0.00 0.00 177.06 175.89 1spy n ASN 51 N 3.57 1.43 -2.66 1.08 0.23 -1.26 -0.56 115.26 117.10 1spy n ASN 51 Ca 0.20 -3.05 0.00 0.00 -0.53 0.00 0.00 54.58 51.19 1spy n ASN 51 Cb 0.21 -0.62 0.00 0.00 -2.08 0.00 0.00 39.78 37.29 1spy n ASN 51 CO 0.00 0.00 0.00 -0.81 -0.93 0.00 0.00 177.26 175.52 1spy n PRO 52 N 0.59 -0.15 -4.13 -0.53 -0.04 -1.26 -4.90 135.00 124.58 1spy n PRO 52 Ca 0.25 0.00 -0.27 0.00 -0.04 0.00 0.00 63.50 63.44 1spy n PRO 52 Cb 0.56 0.00 -0.06 0.00 -0.04 0.00 0.00 33.50 33.96 1spy n PRO 52 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1spy s THR 53 N -0.69 4.20 -0.91 0.52 -1.32 -1.26 -4.99 115.64 111.19 1spy s THR 53 Ca 0.00 -1.17 0.19 0.00 -1.21 0.00 0.00 61.69 59.50 1spy s THR 53 Cb 0.00 -3.12 0.17 0.00 -1.51 0.00 0.00 72.50 68.05 1spy s THR 53 CO 0.00 -0.08 1.61 -0.81 -2.21 0.00 0.00 174.62 173.13 1spy n PRO 54 N -0.16 0.04 0.16 7.08 -0.04 -1.26 -2.54 135.00 138.29 1spy n PRO 54 Ca -0.09 0.23 0.10 0.00 -0.04 0.00 0.00 63.50 63.69 1spy n PRO 54 Cb 0.54 -1.57 0.08 0.00 -0.04 0.00 0.00 33.50 32.51 1spy n PRO 54 CO 0.00 0.00 0.00 0.93 -0.04 0.00 0.00 175.50 176.39 1spy h GLU 55 N 0.00 0.00 0.00 0.54 5.08 -2.00 -3.28 114.58 114.92 1spy h GLU 55 Ca 0.00 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.32 1spy h GLU 55 Cb 0.34 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.58 1spy h GLU 55 CO 0.00 0.10 -0.48 0.93 -1.00 0.00 0.00 179.01 178.56 1spy h GLU 56 N 0.00 0.00 -0.47 2.33 4.39 -1.91 -3.26 114.58 115.67 1spy h GLU 56 Ca -0.01 0.00 0.07 0.00 0.34 0.00 0.00 59.36 59.75 1spy h GLU 56 Cb 1.10 0.00 -0.09 0.00 -0.10 0.00 0.00 28.75 29.66 1spy h GLU 56 CO 0.01 0.25 -0.48 -0.07 -1.16 0.00 0.00 179.01 177.57 1spy h LEU 57 N -1.00 -1.62 -1.16 1.33 3.38 -1.73 0.31 115.31 114.82 1spy h LEU 57 Ca -0.06 0.24 0.21 0.00 0.09 0.00 0.00 57.88 58.36 1spy h LEU 57 Cb 0.56 0.70 -0.10 0.00 0.09 0.00 0.00 40.66 41.91 1spy h LEU 57 CO -0.04 -0.37 0.62 1.56 0.09 0.00 0.00 178.44 180.30 1spy h GLN 58 N -0.32 0.60 0.00 1.13 1.08 -1.76 0.70 115.11 116.54 1spy h GLN 58 Ca 0.13 -0.04 -0.02 0.00 -1.45 0.00 0.00 58.65 57.27 1spy h GLN 58 Cb 0.58 -0.14 -0.00 0.00 -0.05 0.00 0.00 27.48 27.87 1spy h GLN 58 CO -0.62 0.40 -0.09 0.93 -0.95 0.00 0.00 178.83 178.49 1spy h GLU 59 N 0.62 0.00 0.00 1.46 4.39 -0.46 -2.96 114.58 117.62 1spy h GLU 59 Ca 0.57 0.00 -0.36 0.00 0.34 0.00 0.00 59.36 59.91 1spy h GLU 59 Cb 1.09 0.00 -0.05 0.00 -0.10 0.00 0.00 28.75 29.68 1spy h GLU 59 CO -0.34 0.09 -1.98 -0.12 -1.16 0.00 0.00 179.01 175.51 1spy n MET 60 N -3.47 0.58 -0.21 2.33 1.56 0.21 -4.21 117.12 113.91 1spy n MET 60 Ca -0.01 0.40 0.31 0.00 -0.27 0.00 0.00 57.70 58.12 1spy n MET 60 Cb 0.24 -1.60 0.69 0.00 2.15 0.00 0.00 33.22 34.70 1spy n MET 60 CO 0.00 0.00 0.00 0.82 -0.73 0.00 0.00 175.97 176.06 1spy h ILE 61 N -1.00 0.27 -0.37 1.12 2.04 -0.60 0.49 117.51 119.47 1spy h ILE 61 Ca -0.54 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.31 1spy h ILE 61 Cb 1.47 0.36 -0.02 0.00 -0.74 0.00 0.00 36.82 37.89 1spy h ILE 61 CO -0.33 0.00 0.19 0.44 0.00 0.00 0.00 178.15 178.45 1spy h ASP 62 N 0.00 0.47 0.69 1.72 5.19 -1.69 0.74 116.42 123.54 1spy h ASP 62 Ca 0.47 -0.10 0.00 0.00 -0.62 0.00 0.00 57.03 56.78 1spy h ASP 62 Cb 2.18 -0.12 0.00 0.00 0.18 0.00 0.00 39.33 41.57 1spy h ASP 62 CO -0.00 0.44 -1.20 -0.62 -3.12 0.00 0.00 179.24 174.73 1spy n GLU 63 N -4.74 0.55 0.00 3.56 -0.58 0.94 -3.65 120.64 116.73 1spy n GLU 63 Ca -0.00 0.03 -0.22 0.00 -0.42 0.00 0.00 57.16 56.55 1spy n GLU 63 Cb 0.09 -1.72 -0.14 0.00 -0.57 0.00 0.00 31.44 29.10 1spy n GLU 63 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 1spy h VAL 64 N 0.00 0.94 -1.47 2.62 2.07 -0.09 -3.37 116.25 116.96 1spy h VAL 64 Ca 0.00 -2.38 -0.70 0.00 0.82 0.00 0.00 66.70 64.44 1spy h VAL 64 Cb 0.95 2.64 -0.30 0.00 -1.52 0.00 0.00 31.29 33.05 1spy h VAL 64 CO 0.00 0.72 0.69 -0.67 0.02 0.00 0.00 177.57 178.33 1spy n ASP 65 N -3.86 7.16 -0.28 0.57 2.03 0.26 -4.77 116.55 117.64 1spy n ASP 65 Ca -0.27 -3.80 0.05 0.00 0.52 0.00 0.00 54.79 51.29 1spy n ASP 65 Cb 0.92 -0.92 0.14 0.00 -0.72 0.00 0.00 41.12 40.54 1spy n ASP 65 CO 0.00 0.00 0.00 -0.33 -1.92 0.00 0.00 177.20 174.95 1spy h GLU 66 N 2.50 0.03 -0.31 -0.67 4.39 -1.69 -1.56 114.58 117.28 1spy h GLU 66 Ca 0.55 -0.00 -0.23 0.00 0.34 0.00 0.00 59.36 60.02 1spy h GLU 66 Cb 0.53 -0.01 -0.19 0.00 -0.10 0.00 0.00 28.75 28.98 1spy h GLU 66 CO 1.40 0.02 -0.65 -0.25 -1.16 0.00 0.00 179.01 178.37 1spy n ASP 67 N -5.47 2.98 -1.79 1.42 8.00 -1.26 -4.70 116.55 115.72 1spy n ASP 67 Ca 0.14 -3.77 0.01 0.00 0.71 0.00 0.00 54.79 51.88 1spy n ASP 67 Cb 0.47 -0.45 0.32 0.00 -0.02 0.00 0.00 41.12 41.44 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 -0.91 3.06 3.26 0.44 0.00 -0.59 -4.89 105.19 105.56 1spy n GLY 68 Ca 0.28 -0.84 -0.18 0.00 0.00 0.00 0.00 46.02 45.29 1spy n GLY 68 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1spy n SER 69 N 0.27 -2.04 -3.09 1.61 2.88 -1.26 0.14 113.62 112.12 1spy n SER 69 Ca 0.30 -0.21 -0.21 0.00 -1.33 0.00 0.00 58.87 57.42 1spy n SER 69 Cb 1.17 -1.80 0.06 0.00 -0.75 0.00 0.00 64.21 62.90 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 -0.83 -0.35 2.83 0.46 0.00 -1.26 -5.00 105.19 101.04 1spy n GLY 70 Ca 0.02 0.11 -0.15 0.00 0.00 0.00 0.00 46.02 46.01 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 -3.25 -0.06 0.06 2.61 -4.23 0.38 -2.76 115.64 108.40 1spy s THR 71 Ca 0.47 0.21 0.03 0.00 -1.18 0.00 0.00 61.69 61.22 1spy s THR 71 Cb -0.21 -0.14 -0.04 0.00 1.34 0.00 0.00 72.50 73.45 1spy s THR 71 CO 0.58 0.09 0.06 0.68 -0.54 0.00 0.00 174.62 175.48 1spy s VAL 72 N 1.13 4.42 0.44 2.29 -7.23 -0.95 -4.78 120.40 115.71 1spy s VAL 72 Ca -0.09 -0.74 0.05 0.00 -1.81 0.00 0.00 61.98 59.40 1spy s VAL 72 Cb -0.12 -3.09 -0.06 0.00 0.56 0.00 0.00 36.38 33.66 1spy s VAL 72 CO -0.04 0.19 0.02 1.51 -0.31 0.00 0.00 175.10 176.46 1spy s ASP 73 N -2.19 3.98 0.48 4.85 -4.77 -1.26 -1.06 116.67 116.70 1spy s ASP 73 Ca 0.27 -1.44 0.33 0.00 -3.30 0.00 0.00 52.55 48.41 1spy s ASP 73 Cb -0.12 -0.14 1.45 0.00 -1.09 0.00 0.00 42.92 43.02 1spy s ASP 73 CO 0.19 -0.57 1.69 0.15 0.70 0.00 0.00 175.17 177.32 1spy h PHE 74 N 1.63 0.33 0.80 2.11 3.57 -1.98 0.55 116.94 123.95 1spy h PHE 74 Ca -0.44 0.01 -0.04 0.00 3.53 0.00 0.00 57.97 61.04 1spy h PHE 74 Cb 1.26 -0.09 0.01 0.00 2.79 0.00 0.00 35.95 39.92 1spy h PHE 74 CO 0.95 -0.07 -0.38 0.22 -2.23 0.00 0.00 178.31 176.80 1spy h ASP 75 N 0.11 -0.91 0.00 0.41 1.82 -1.94 -2.58 116.42 113.34 1spy h ASP 75 Ca 0.74 0.03 -0.00 0.00 -0.39 0.00 0.00 57.03 57.41 1spy h ASP 75 Cb 2.51 0.23 0.00 0.00 0.68 0.00 0.00 39.33 42.75 1spy h ASP 75 CO -0.23 -0.54 -0.00 -0.33 -1.61 0.00 0.00 179.24 176.53 1spy h GLU 76 N -1.29 -0.00 -0.81 0.28 5.08 -1.46 -3.25 114.58 113.13 1spy h GLU 76 Ca -0.11 0.00 0.08 0.00 -1.00 0.00 0.00 59.36 58.33 1spy h GLU 76 Cb 0.82 0.00 -0.11 0.00 0.50 0.00 0.00 28.75 29.96 1spy h GLU 76 CO 0.18 0.54 -0.57 0.35 -1.00 0.00 0.00 179.01 178.51 1spy h PHE 77 N -0.54 -1.79 -0.72 4.33 3.57 -0.09 0.14 116.94 121.84 1spy h PHE 77 Ca -0.00 0.11 0.14 0.00 3.53 0.00 0.00 57.97 61.75 1spy h PHE 77 Cb 0.54 0.89 -0.14 0.00 2.79 0.00 0.00 35.95 40.03 1spy h PHE 77 CO 0.11 -0.41 -0.24 -0.07 -2.23 0.00 0.00 178.31 175.48 1spy h LEU 78 N -0.12 -0.86 -0.18 0.59 3.38 -1.53 0.07 115.31 116.65 1spy h LEU 78 Ca 0.14 0.23 0.05 0.00 0.09 0.00 0.00 57.88 58.39 1spy h LEU 78 Cb 0.48 0.51 -0.06 0.00 0.09 0.00 0.00 40.66 41.68 1spy h LEU 78 CO -0.83 -0.27 -0.20 0.58 0.09 0.00 0.00 178.44 177.81 1spy h VAL 79 N -0.04 0.49 -1.12 1.22 2.07 -0.78 -0.08 116.25 118.01 1spy h VAL 79 Ca 0.33 0.00 0.32 0.00 0.82 0.00 0.00 66.70 68.17 1spy h VAL 79 Cb 0.55 0.49 -0.11 0.00 -1.52 0.00 0.00 31.29 30.70 1spy h VAL 79 CO -0.76 0.00 0.71 0.24 0.02 0.00 0.00 177.57 177.78 1spy h MET 80 N -0.22 0.29 0.10 1.57 2.86 -0.14 0.48 114.93 119.86 1spy h MET 80 Ca 0.12 -0.02 -0.01 0.00 -2.06 0.00 0.00 59.70 57.73 1spy h MET 80 Cb 0.40 -0.07 0.00 0.00 0.06 0.00 0.00 31.60 31.99 1spy h MET 80 CO -0.31 0.19 -0.05 0.52 1.06 0.00 0.00 176.91 178.32 1spy h MET 81 N 0.30 -0.13 -0.29 1.72 2.07 -0.67 -2.52 114.93 115.40 1spy h MET 81 Ca 0.68 0.01 0.09 0.00 -2.07 0.00 0.00 59.70 58.40 1spy h MET 81 Cb 1.84 0.03 -0.01 0.00 -1.87 0.00 0.00 31.60 31.59 1spy h MET 81 CO -0.37 -0.09 0.45 -0.39 1.07 0.00 0.00 176.91 177.58 1spy h VAL 82 N -0.28 0.23 0.16 -2.22 -1.51 -0.94 -0.76 116.25 110.93 1spy h VAL 82 Ca -0.01 0.00 -0.01 0.00 -1.23 0.00 0.00 66.70 65.45 1spy h VAL 82 Cb 0.11 0.61 0.00 0.00 -2.13 0.00 0.00 31.29 29.88 1spy h VAL 82 CO 0.02 0.00 -0.07 -0.09 -1.23 0.00 0.00 177.57 176.20 1spy h ARG 83 N 0.00 -0.20 0.00 5.19 9.65 -0.04 -3.16 114.38 125.82 1spy h ARG 83 Ca 0.14 0.01 0.00 0.00 -1.10 0.00 0.00 59.98 59.03 1spy h ARG 83 Cb 1.04 0.05 0.00 0.00 -1.39 0.00 0.00 29.97 29.67 1spy h ARG 83 CO -0.00 -0.13 0.04 0.00 2.80 0.00 0.00 179.97 182.68 1spy n MET 85 N -2.63 0.32 0.00 0.00 2.81 -0.33 -2.56 117.12 114.73 1spy n MET 85 Ca -0.02 -1.59 0.00 0.00 -1.81 0.00 0.00 57.70 54.28 1spy n MET 85 Cb 0.09 -3.43 0.00 0.00 -0.71 0.00 0.00 33.22 29.17 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 8.04 0.00 -4.13 0.03 4.81 -1.26 -5.00 118.16 120.66 1spy n LYS 86 Ca 0.44 0.00 -0.09 0.00 -0.87 0.00 0.00 58.31 57.79 1spy n LYS 86 Cb 0.45 0.00 -0.10 0.00 0.02 0.00 0.00 35.03 35.40 1spy n LYS 86 CO 0.00 0.00 0.00 0.16 1.17 0.00 0.00 177.40 178.73 1spy s ASP 87 N -0.43 0.69 0.44 3.14 -4.77 -1.06 -5.17 116.67 109.52 1spy s ASP 87 Ca 0.00 -1.05 0.06 0.00 -3.30 0.00 0.00 52.55 48.27 1spy s ASP 87 Cb 0.00 0.18 -0.03 0.00 -1.09 0.00 0.00 42.92 41.98 1spy s ASP 87 CO 0.00 -0.58 0.21 -0.62 0.70 0.00 0.00 175.17 174.88 1spy s ASP 88 N -2.99 4.45 0.00 2.11 2.15 -1.26 -5.00 116.67 116.13 1spy s ASP 88 Ca 0.12 -1.15 0.25 0.00 0.43 0.00 0.00 52.55 52.20 1spy s ASP 88 Cb 0.07 -0.24 0.33 0.00 -0.30 0.00 0.00 42.92 42.78 1spy s ASP 88 CO -0.06 -0.67 1.34 -0.24 -0.17 0.00 0.00 175.17 175.37