#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 5.38 -0.21 6.12 8.00 -1.26 -5.08 116.55 129.50 1spy n ASP 2 Ca 0.00 -3.73 0.00 0.00 0.71 0.00 0.00 54.79 51.77 1spy n ASP 2 Cb 0.00 -0.66 0.00 0.00 -0.02 0.00 0.00 41.12 40.44 1spy n ASP 2 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1spy n ASP 3 N -0.37 -1.51 -0.02 -2.24 9.92 -1.26 -3.46 116.55 117.61 1spy n ASP 3 Ca 0.40 0.00 0.03 0.00 -0.53 0.00 0.00 54.79 54.69 1spy n ASP 3 Cb 0.47 0.00 -0.14 0.00 -0.64 0.00 0.00 41.12 40.80 1spy n ASP 3 CO 0.00 0.00 0.00 2.30 0.13 0.00 0.00 177.20 179.63 1spy n ILE 4 N -0.42 0.62 -0.06 0.53 -5.35 -1.26 -4.24 119.36 109.18 1spy n ILE 4 Ca 0.00 -0.64 0.14 0.00 -0.27 0.00 0.00 62.75 61.98 1spy n ILE 4 Cb 0.00 -0.27 0.54 0.00 -1.74 0.00 0.00 39.64 38.18 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 0.34 -0.20 4.28 0.05 -2.02 -0.29 116.97 119.13 1spy h TYR 5 Ca -0.18 0.01 0.06 0.00 0.05 0.00 0.00 58.73 58.66 1spy h TYR 5 Cb 1.45 -0.11 -0.01 0.00 1.01 0.00 0.00 36.73 39.07 1spy h TYR 5 CO 0.00 0.15 0.57 1.57 -1.05 0.00 0.00 178.16 179.41 1spy h LYS 6 N 0.31 0.00 0.08 4.88 2.10 -1.73 0.32 116.57 122.53 1spy h LYS 6 Ca 0.27 0.00 -0.28 0.00 -2.00 0.00 0.00 60.65 58.64 1spy h LYS 6 Cb 0.65 0.00 0.02 0.00 -0.90 0.00 0.00 32.23 32.00 1spy h LYS 6 CO -0.06 0.00 -1.16 0.00 -2.00 0.00 0.00 179.45 176.23 1spy h ALA 7 N 1.04 0.09 -0.85 0.07 0.00 -1.34 -3.04 119.26 115.24 1spy h ALA 7 Ca 0.10 -0.76 0.25 0.00 0.00 0.00 0.00 54.91 54.49 1spy h ALA 7 Cb 1.24 0.07 -0.03 0.00 0.00 0.00 0.00 17.79 19.07 1spy h ALA 7 CO -0.00 0.74 0.61 0.00 0.00 0.00 0.00 179.25 180.60 1spy h ALA 8 N 0.42 2.80 0.06 0.00 0.00 -0.49 0.10 119.26 122.15 1spy h ALA 8 Ca -0.15 -0.03 -0.30 0.00 0.00 0.00 0.00 54.91 54.43 1spy h ALA 8 Cb 1.82 0.06 -0.03 0.00 0.00 0.00 0.00 17.79 19.65 1spy h ALA 8 CO 0.22 -1.05 -1.63 0.28 0.00 0.00 0.00 179.25 177.07 1spy h VAL 9 N 0.00 0.99 0.00 0.00 2.07 -1.60 -3.32 116.25 114.39 1spy h VAL 9 Ca 0.40 -2.74 -0.01 0.00 0.82 0.00 0.00 66.70 65.16 1spy h VAL 9 Cb 1.62 2.59 -0.00 0.00 -1.52 0.00 0.00 31.29 33.97 1spy h VAL 9 CO -0.00 0.72 -0.07 1.05 0.02 0.00 0.00 177.57 179.28 1spy h GLU 10 N 0.03 0.00 0.00 1.57 -0.00 -0.88 -2.31 114.58 112.99 1spy h GLU 10 Ca -0.27 0.00 -0.11 0.00 -0.00 0.00 0.00 59.36 58.98 1spy h GLU 10 Cb 1.99 0.00 -0.02 0.00 -0.00 0.00 0.00 28.75 30.73 1spy h GLU 10 CO 0.11 0.07 -0.60 1.96 -0.00 0.00 0.00 179.01 180.56 1spy h GLN 11 N 0.00 0.00 0.00 1.06 4.20 -1.47 -3.46 115.11 115.44 1spy h GLN 11 Ca -0.00 0.00 -0.15 0.00 0.06 0.00 0.00 58.65 58.56 1spy h GLN 11 Cb 0.39 0.00 0.07 0.00 0.30 0.00 0.00 27.48 28.25 1spy h GLN 11 CO 0.01 0.47 0.06 1.28 -0.67 0.00 0.00 178.83 179.99 1spy n LEU 12 N -3.18 0.00 -4.10 1.46 4.77 -0.87 -5.08 117.00 109.99 1spy n LEU 12 Ca 0.01 -0.46 -0.09 0.00 -0.03 0.00 0.00 56.01 55.44 1spy n LEU 12 Cb 0.74 -0.38 -0.10 0.00 -2.33 0.00 0.00 43.42 41.35 1spy n LEU 12 CO 0.41 -1.34 -0.37 0.42 -1.33 0.00 0.00 177.39 175.17 1spy s THR 13 N -1.81 0.37 0.31 -5.08 -4.23 -1.26 -5.01 115.64 98.93 1spy s THR 13 Ca 0.27 -1.67 0.06 0.00 -1.18 0.00 0.00 61.69 59.18 1spy s THR 13 Cb -0.02 -1.32 0.33 0.00 1.34 0.00 0.00 72.50 72.82 1spy s THR 13 CO 0.20 -0.85 1.64 -0.08 -0.54 0.00 0.00 174.62 175.00 1spy h GLU 14 N 3.41 0.21 -0.42 3.99 4.57 -1.98 0.37 114.58 124.73 1spy h GLU 14 Ca -0.34 -0.01 0.03 0.00 -1.18 0.00 0.00 59.36 57.86 1spy h GLU 14 Cb 1.16 -0.05 -0.04 0.00 -0.16 0.00 0.00 28.75 29.67 1spy h GLU 14 CO 0.60 0.14 0.21 1.49 -1.18 0.00 0.00 179.01 180.27 1spy h GLU 15 N 0.21 0.41 -0.10 1.92 4.81 -2.01 -1.70 114.58 118.13 1spy h GLU 15 Ca 0.62 -0.02 -0.10 0.00 -0.13 0.00 0.00 59.36 59.73 1spy h GLU 15 Cb 1.34 -0.09 -0.01 0.00 0.63 0.00 0.00 28.75 30.61 1spy h GLU 15 CO -0.67 0.27 -0.37 1.96 -0.73 0.00 0.00 179.01 179.47 1spy h GLN 16 N 0.42 0.20 -0.06 1.92 4.20 -0.75 -2.67 115.11 118.37 1spy h GLN 16 Ca 0.18 -0.09 -0.07 0.00 0.06 0.00 0.00 58.65 58.73 1spy h GLN 16 Cb 0.09 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 27.85 1spy h GLN 16 CO -0.13 0.55 -0.28 -0.22 -0.67 0.00 0.00 178.83 178.08 1spy h LYS 17 N 0.17 0.11 -0.02 1.46 1.63 -0.17 -3.04 116.57 116.72 1spy h LYS 17 Ca 0.02 -0.03 -0.02 0.00 -0.85 0.00 0.00 60.65 59.76 1spy h LYS 17 Cb 0.74 -0.01 0.00 0.00 -0.60 0.00 0.00 32.23 32.36 1spy h LYS 17 CO 0.06 0.38 -0.07 -0.91 -3.45 0.00 0.00 179.45 175.46 1spy h ASN 18 N 0.10 0.10 -0.24 4.20 2.35 -1.01 -2.61 115.58 118.47 1spy h ASN 18 Ca 0.01 -0.64 0.05 0.00 -0.55 0.00 0.00 56.30 55.18 1spy h ASN 18 Cb 0.55 -0.03 -0.08 0.00 0.05 0.00 0.00 38.32 38.82 1spy h ASN 18 CO 0.04 0.72 -0.44 -0.08 -1.65 0.00 0.00 177.43 176.02 1spy h GLU 19 N -0.52 -0.42 -0.98 0.81 4.81 -1.43 0.14 114.58 116.98 1spy h GLU 19 Ca -0.00 0.03 0.07 0.00 -0.13 0.00 0.00 59.36 59.32 1spy h GLU 19 Cb 0.71 0.10 -0.07 0.00 0.63 0.00 0.00 28.75 30.12 1spy h GLU 19 CO 0.01 -0.28 0.64 0.74 -0.73 0.00 0.00 179.01 179.39 1spy h PHE 20 N -0.44 1.17 -0.51 0.92 0.04 -1.62 -0.97 116.94 115.53 1spy h PHE 20 Ca 0.09 0.03 0.02 0.00 2.80 0.00 0.00 57.97 60.92 1spy h PHE 20 Cb 0.62 -0.38 -0.03 0.00 2.20 0.00 0.00 35.95 38.36 1spy h PHE 20 CO -0.56 0.60 0.34 -0.22 -0.60 0.00 0.00 178.31 177.88 1spy h LYS 21 N 1.14 0.59 0.00 1.51 3.64 -0.62 0.63 116.57 123.47 1spy h LYS 21 Ca 0.43 -0.04 -0.05 0.00 -1.27 0.00 0.00 60.65 59.72 1spy h LYS 21 Cb 0.18 -0.13 -0.01 0.00 -0.41 0.00 0.00 32.23 31.86 1spy h LYS 21 CO -0.17 0.39 -0.25 0.00 -2.27 0.00 0.00 179.45 177.15 1spy h ALA 22 N 1.70 1.10 -0.01 5.00 0.00 0.24 -2.57 119.26 124.72 1spy h ALA 22 Ca 0.20 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1spy h ALA 22 Cb 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 17.80 1spy h ALA 22 CO -0.05 0.32 -0.57 0.00 0.00 0.00 0.00 179.25 178.94 1spy n ALA 23 N -2.27 3.71 -0.08 0.00 0.00 -0.22 -4.36 120.51 117.29 1spy n ALA 23 Ca -0.01 -0.52 -0.22 0.00 0.00 0.00 0.00 53.44 52.70 1spy n ALA 23 Cb 0.40 -0.61 -0.12 0.00 0.00 0.00 0.00 19.45 19.12 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 0.99 0.09 0.00 0.00 3.57 0.41 -3.34 116.94 118.66 1spy h PHE 24 Ca 0.00 -0.07 0.00 0.00 3.53 0.00 0.00 57.97 61.43 1spy h PHE 24 Cb 0.49 -0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.23 1spy h PHE 24 CO 0.00 1.52 0.00 -3.47 -2.23 0.00 0.00 178.31 174.13 1spy n ASP 25 N -4.28 0.07 0.00 0.41 2.03 -0.99 -1.86 116.55 111.92 1spy n ASP 25 Ca -0.31 0.52 0.11 0.00 0.52 0.00 0.00 54.79 55.64 1spy n ASP 25 Cb 0.74 -0.54 0.66 0.00 -0.72 0.00 0.00 41.12 41.26 1spy n ASP 25 CO 0.00 0.00 0.00 -0.38 -1.92 0.00 0.00 177.20 174.90 1spy n ILE 26 N -1.58 0.04 -2.06 5.18 5.41 -1.25 -2.99 119.36 122.11 1spy n ILE 26 Ca 0.01 0.01 0.03 0.00 1.00 0.00 0.00 62.75 63.81 1spy n ILE 26 Cb 0.08 -0.65 0.05 0.00 -0.71 0.00 0.00 39.64 38.40 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 -1.03 0.00 -1.14 1.39 3.72 -0.78 -4.81 117.46 114.81 1spy n PHE 27 Ca 0.16 -0.47 -0.10 0.00 -0.05 0.00 0.00 57.45 56.99 1spy n PHE 27 Cb 0.09 -0.12 0.26 0.00 -0.94 0.00 0.00 39.48 38.76 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 -0.08 2.95 0.26 -4.37 0.31 -1.16 -4.01 118.33 112.24 1spy n VAL 28 Ca 0.06 -1.86 0.15 0.00 -0.01 0.00 0.00 64.34 62.68 1spy n VAL 28 Cb 0.87 -0.38 0.69 0.00 -0.91 0.00 0.00 33.84 34.11 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 1.96 0.00 -7.00 7.52 -0.00 -1.83 -3.41 115.31 112.55 1spy h LEU 29 Ca 0.36 0.00 0.17 0.00 -0.00 0.00 0.00 57.88 58.40 1spy h LEU 29 Cb 2.38 0.00 -0.31 0.00 -0.00 0.00 0.00 40.66 42.73 1spy h LEU 29 CO 0.78 0.00 0.65 -0.83 -0.00 0.00 0.00 178.44 179.04 1spy s GLY 30 N -3.68 0.36 0.00 0.17 0.00 -1.26 -5.17 107.32 97.74 1spy s GLY 30 Ca -0.03 3.51 0.00 0.00 0.00 0.00 0.00 44.72 48.20 1spy s GLY 30 CO 0.30 2.52 0.00 0.00 0.00 0.00 0.00 173.10 175.93 1spy n ALA 31 N 2.96 0.00 -0.06 3.20 0.00 -1.26 -4.76 120.51 120.59 1spy n ALA 31 Ca -0.16 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.19 1spy n ALA 31 Cb 0.57 0.00 -0.02 0.00 0.00 0.00 0.00 19.45 20.00 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 0.25 -0.04 0.00 4.39 -1.96 -3.44 114.58 113.77 1spy h GLU 32 Ca 0.00 -0.01 0.19 0.00 0.34 0.00 0.00 59.36 59.88 1spy h GLU 32 Cb 0.00 -0.06 -0.17 0.00 -0.10 0.00 0.00 28.75 28.42 1spy h GLU 32 CO 0.00 0.16 -0.01 0.16 -1.16 0.00 0.00 179.01 178.17 1spy s ASP 33 N -5.36 -0.06 -0.80 1.42 1.47 -1.26 -4.98 116.67 107.10 1spy s ASP 33 Ca -0.13 -0.02 -0.02 0.00 1.18 0.00 0.00 52.55 53.56 1spy s ASP 33 Cb 0.09 0.32 0.00 0.00 -0.34 0.00 0.00 42.92 42.99 1spy s ASP 33 CO 0.70 -0.01 0.67 0.61 0.68 0.00 0.00 175.17 177.82 1spy n GLY 34 N 3.90 -0.05 3.35 2.12 0.00 -1.26 -5.00 105.19 108.25 1spy n GLY 34 Ca 0.06 -0.10 -0.18 0.00 0.00 0.00 0.00 46.02 45.80 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 -3.62 2.50 -0.09 0.00 -4.36 -0.26 -3.97 121.20 111.40 1spy s ILE 36 Ca 0.37 -1.95 -0.25 0.00 -0.26 0.00 0.00 60.65 58.56 1spy s ILE 36 Cb 0.08 -2.84 -0.03 0.00 1.25 0.00 0.00 42.46 40.92 1spy s ILE 36 CO 0.14 -0.15 0.78 -0.55 0.24 0.00 0.00 174.94 175.39 1spy s SER 37 N -3.74 7.03 0.23 4.36 0.15 -1.26 -1.32 113.70 119.16 1spy s SER 37 Ca 0.36 1.24 -0.12 0.00 0.70 0.00 0.00 55.95 58.13 1spy s SER 37 Cb 0.02 -2.45 0.31 0.00 -1.71 0.00 0.00 66.02 62.19 1spy s SER 37 CO 0.19 -0.22 1.61 0.71 1.20 0.00 0.00 173.24 176.73 1spy h THR 38 N 4.90 0.26 0.00 6.45 1.35 -1.02 1.76 112.91 126.60 1spy h THR 38 Ca -0.38 -0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.48 1spy h THR 38 Cb 1.18 0.26 0.00 0.00 -1.73 0.00 0.00 68.15 67.86 1spy h THR 38 CO 0.78 0.00 0.16 0.11 -0.25 0.00 0.00 175.52 176.32 1spy h LYS 39 N 0.00 0.00 0.04 4.72 1.57 -1.93 -1.02 116.57 119.96 1spy h LYS 39 Ca 0.36 0.00 -0.35 0.00 -1.87 0.00 0.00 60.65 58.79 1spy h LYS 39 Cb 0.55 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.81 1spy h LYS 39 CO -0.76 0.00 -2.08 0.39 -0.57 0.00 0.00 179.45 176.44 1spy n GLU 40 N -2.84 0.69 -0.28 3.15 -0.58 0.58 -4.12 120.64 117.23 1spy n GLU 40 Ca -0.02 0.20 0.33 0.00 -0.42 0.00 0.00 57.16 57.25 1spy n GLU 40 Cb 0.21 -1.66 0.59 0.00 -0.57 0.00 0.00 31.44 30.01 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 0.00 0.53 -4.62 6.46 0.46 0.46 115.31 118.61 1spy h LEU 41 Ca -0.44 0.00 -0.02 0.00 -0.12 0.00 0.00 57.88 57.31 1spy h LEU 41 Cb 2.04 0.00 -0.02 0.00 -0.73 0.00 0.00 40.66 41.95 1spy h LEU 41 CO 0.04 0.00 -0.51 1.23 -0.62 0.00 0.00 178.44 178.58 1spy h GLY 42 N 0.00 -1.28 1.90 3.75 0.00 -1.71 0.16 103.07 105.88 1spy h GLY 42 Ca 0.55 0.59 0.00 0.00 0.00 0.00 0.00 47.33 48.47 1spy h GLY 42 CO -0.01 -0.38 0.05 0.50 0.00 0.00 0.00 176.54 176.70 1spy h LYS 43 N -1.03 0.00 0.21 4.80 1.79 -1.18 -1.46 116.57 119.70 1spy h LYS 43 Ca -0.07 0.00 -0.31 0.00 -2.18 0.00 0.00 60.65 58.09 1spy h LYS 43 Cb 0.89 0.00 0.04 0.00 -1.58 0.00 0.00 32.23 31.57 1spy h LYS 43 CO -0.05 0.00 -1.36 0.28 -1.08 0.00 0.00 179.45 177.24 1spy h VAL 44 N 0.00 1.30 0.00 0.50 2.07 -0.88 -2.87 116.25 116.37 1spy h VAL 44 Ca 0.00 -2.62 -0.09 0.00 0.82 0.00 0.00 66.70 64.81 1spy h VAL 44 Cb 0.10 2.98 -0.01 0.00 -1.52 0.00 0.00 31.29 32.84 1spy h VAL 44 CO -0.00 0.78 -0.44 0.24 0.02 0.00 0.00 177.57 178.17 1spy h MET 45 N 0.13 0.00 0.00 1.57 2.86 0.26 -2.76 114.93 116.99 1spy h MET 45 Ca -0.23 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.41 1spy h MET 45 Cb 2.06 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.72 1spy h MET 45 CO 0.26 0.44 -0.21 0.00 1.06 0.00 0.00 176.91 178.46 1spy h ARG 46 N 0.00 0.00 0.00 1.72 3.08 -1.28 -2.07 114.38 115.83 1spy h ARG 46 Ca -0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 1spy h ARG 46 Cb 0.88 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.93 1spy h ARG 46 CO 0.06 0.00 -0.20 0.52 -1.07 0.00 0.00 179.97 179.28 1spy h MET 47 N 0.00 0.00 0.00 0.04 2.86 -1.25 -3.27 114.93 113.31 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 0.80 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.46 1spy h MET 47 CO 0.00 0.00 -1.74 1.28 1.06 0.00 0.00 176.91 177.51 1spy n LEU 48 N -2.80 0.23 0.00 1.22 4.77 -1.21 -4.98 117.00 114.23 1spy n LEU 48 Ca 0.04 -0.06 0.00 0.00 -0.03 0.00 0.00 56.01 55.96 1spy n LEU 48 Cb 0.51 -0.01 0.00 0.00 -2.33 0.00 0.00 43.42 41.59 1spy n LEU 48 CO 0.34 0.03 0.00 0.61 -1.33 0.00 0.00 177.39 177.04 1spy n GLY 49 N 1.30 3.07 3.72 -0.72 0.00 -1.19 -5.10 105.19 106.28 1spy n GLY 49 Ca -0.02 -0.71 -0.43 0.00 0.00 0.00 0.00 46.02 44.86 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 2.57 -3.17 1.61 3.00 -0.78 -4.88 117.38 115.73 1spy n GLN 50 Ca 0.00 0.92 -0.23 0.00 -0.01 0.00 0.00 57.00 57.68 1spy n GLN 50 Cb 0.00 -2.70 -0.05 0.00 0.00 0.00 0.00 30.24 27.49 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 2.81 1.79 -4.30 1.08 4.13 -1.26 -2.88 115.26 116.62 1spy n ASN 51 Ca 0.12 -3.12 -0.29 0.00 1.68 0.00 0.00 54.58 52.97 1spy n ASN 51 Cb 0.35 -0.62 0.19 0.00 -1.54 0.00 0.00 39.78 38.16 1spy n ASN 51 CO 0.00 0.00 0.00 -2.16 0.28 0.00 0.00 177.26 175.38 1spy s PRO 52 N -2.32 0.06 0.44 3.52 0.04 -1.26 -5.04 135.00 130.44 1spy s PRO 52 Ca 0.40 0.07 -0.04 0.00 0.04 0.00 0.00 61.00 61.48 1spy s PRO 52 Cb 0.26 -1.73 -0.04 0.00 0.04 0.00 0.00 34.50 33.03 1spy s PRO 52 CO -0.09 -2.88 0.72 0.95 0.04 0.00 0.00 177.00 175.73 1spy s THR 53 N -3.23 4.96 -0.05 1.26 -4.23 -1.26 -5.02 115.64 108.06 1spy s THR 53 Ca 0.68 0.02 -0.21 0.00 -1.18 0.00 0.00 61.69 61.01 1spy s THR 53 Cb -0.12 -3.86 -0.15 0.00 1.34 0.00 0.00 72.50 69.71 1spy s THR 53 CO 0.55 -0.76 0.85 1.55 -0.54 0.00 0.00 174.62 176.27 1spy h PRO 54 N 0.40 -0.20 -1.05 3.99 0.13 -2.01 -3.00 132.00 130.26 1spy h PRO 54 Ca -0.48 0.01 0.30 0.00 -0.87 0.00 0.00 66.00 64.97 1spy h PRO 54 Cb 1.21 0.05 -0.04 0.00 0.13 0.00 0.00 31.00 32.34 1spy h PRO 54 CO 0.62 0.22 0.83 1.49 -0.23 0.00 0.00 178.00 180.93 1spy h GLU 55 N -0.87 0.00 -0.06 0.86 4.81 -2.01 0.22 114.58 117.53 1spy h GLU 55 Ca -0.02 0.00 -0.11 0.00 -0.13 0.00 0.00 59.36 59.10 1spy h GLU 55 Cb 0.52 0.00 0.01 0.00 0.63 0.00 0.00 28.75 29.91 1spy h GLU 55 CO 0.04 0.00 -0.39 0.93 -0.73 0.00 0.00 179.01 178.86 1spy h GLU 56 N 0.00 0.36 -0.51 1.92 4.39 -1.95 -3.16 114.58 115.63 1spy h GLU 56 Ca 0.50 -0.31 0.10 0.00 0.34 0.00 0.00 59.36 59.99 1spy h GLU 56 Cb 2.16 0.07 -0.09 0.00 -0.10 0.00 0.00 28.75 30.79 1spy h GLU 56 CO -0.01 0.96 -0.08 -0.07 -1.16 0.00 0.00 179.01 178.66 1spy h LEU 57 N -0.13 -0.37 -1.52 1.33 4.07 -0.43 0.25 115.31 118.49 1spy h LEU 57 Ca -0.03 0.14 0.11 0.00 0.08 0.00 0.00 57.88 58.18 1spy h LEU 57 Cb 1.05 0.28 -0.05 0.00 1.08 0.00 0.00 40.66 43.03 1spy h LEU 57 CO 0.08 -0.14 0.46 1.56 -1.08 0.00 0.00 178.44 179.33 1spy h GLN 58 N 0.04 0.51 0.00 1.13 1.08 -1.56 0.38 115.11 116.69 1spy h GLN 58 Ca 0.25 -0.03 0.00 0.00 -1.45 0.00 0.00 58.65 57.42 1spy h GLN 58 Cb 0.39 -0.11 0.00 0.00 -0.05 0.00 0.00 27.48 27.70 1spy h GLN 58 CO -0.49 0.34 0.00 1.49 -0.95 0.00 0.00 178.83 179.22 1spy h GLU 59 N 0.53 0.00 0.00 1.46 4.57 -0.50 -2.19 114.58 118.45 1spy h GLU 59 Ca 0.33 0.00 -0.37 0.00 -1.18 0.00 0.00 59.36 58.14 1spy h GLU 59 Cb 0.57 0.00 -0.07 0.00 -0.16 0.00 0.00 28.75 29.09 1spy h GLU 59 CO -0.11 0.00 -2.38 -1.33 -1.18 0.00 0.00 179.01 174.02 1spy n MET 60 N -2.54 0.73 -0.03 1.92 2.81 0.11 -3.97 117.12 116.15 1spy n MET 60 Ca 0.02 0.01 -0.15 0.00 -1.81 0.00 0.00 57.70 55.77 1spy n MET 60 Cb 0.28 -1.51 -0.11 0.00 -0.71 0.00 0.00 33.22 31.17 1spy n MET 60 CO 0.00 0.00 0.00 0.82 1.51 0.00 0.00 175.97 178.30 1spy h ILE 61 N 0.00 1.57 0.00 2.02 2.04 -0.69 -0.66 117.51 121.79 1spy h ILE 61 Ca -0.54 -1.88 0.00 0.00 1.00 0.00 0.00 64.86 63.43 1spy h ILE 61 Cb 2.19 2.78 0.00 0.00 -0.74 0.00 0.00 36.82 41.05 1spy h ILE 61 CO 0.02 0.51 0.00 -0.67 0.00 0.00 0.00 178.15 178.00 1spy n ASP 62 N -4.58 0.00 -0.02 1.72 -0.08 -0.83 -0.06 116.55 112.69 1spy n ASP 62 Ca -0.10 0.06 0.02 0.00 -1.51 0.00 0.00 54.79 53.27 1spy n ASP 62 Cb 0.45 -0.28 -0.10 0.00 2.34 0.00 0.00 41.12 43.53 1spy n ASP 62 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1spy n GLU 63 N -1.28 0.95 -0.10 -0.67 1.02 -1.18 -4.68 120.64 114.70 1spy n GLU 63 Ca 0.07 -0.08 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 1spy n GLU 63 Cb 0.12 -1.30 -0.10 0.00 -0.02 0.00 0.00 31.44 30.14 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 -2.11 1.13 -2.56 2.62 3.14 -0.26 -4.79 118.33 115.51 1spy n VAL 64 Ca -0.08 -0.48 -0.41 0.00 -2.96 0.00 0.00 64.34 60.41 1spy n VAL 64 Cb 0.52 -1.10 -0.03 0.00 -1.06 0.00 0.00 33.84 32.17 1spy n VAL 64 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 1spy s ASP 65 N -5.76 6.55 -0.26 6.55 2.15 0.91 -4.85 116.67 121.95 1spy s ASP 65 Ca -0.24 -1.60 -0.06 0.00 0.43 0.00 0.00 52.55 51.08 1spy s ASP 65 Cb 0.07 -2.57 -0.23 0.00 -0.30 0.00 0.00 42.92 39.89 1spy s ASP 65 CO 0.49 -1.46 3.38 -0.62 -0.17 0.00 0.00 175.17 176.79 1spy n GLU 66 N 8.81 2.18 0.00 4.34 -0.58 -1.26 -3.32 120.64 130.81 1spy n GLU 66 Ca 0.36 -1.15 0.00 0.00 -0.42 0.00 0.00 57.16 55.94 1spy n GLU 66 Cb 0.50 -2.11 0.00 0.00 -0.57 0.00 0.00 31.44 29.26 1spy n GLU 66 CO 0.00 0.00 0.00 -3.47 -0.48 0.00 0.00 177.13 173.18 1spy n ASP 67 N 2.72 0.00 0.00 1.62 2.03 -1.26 -5.02 116.55 116.63 1spy n ASP 67 Ca 0.47 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.78 1spy n ASP 67 Cb 0.76 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.16 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 -0.92 0.81 0.17 0.27 0.00 -1.21 -4.94 105.19 99.37 1spy n GLY 68 Ca 0.00 -0.21 0.12 0.00 0.00 0.00 0.00 46.02 45.93 1spy n GLY 68 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1spy h SER 69 N 0.00 0.00 -3.74 1.61 0.02 -1.96 -3.45 113.55 106.04 1spy h SER 69 Ca 0.00 0.00 -0.34 0.00 -0.84 0.00 0.00 61.79 60.61 1spy h SER 69 Cb 0.00 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.53 1spy h SER 69 CO 0.00 0.00 -0.45 0.61 -1.14 0.00 0.00 176.83 175.85 1spy n GLY 70 N -0.86 -0.50 3.10 -3.77 0.00 -1.26 -4.92 105.19 96.97 1spy n GLY 70 Ca -0.00 0.02 -0.12 0.00 0.00 0.00 0.00 46.02 45.92 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 -2.86 -0.03 0.13 2.61 -4.23 -1.26 -0.35 115.64 109.65 1spy s THR 71 Ca 0.07 0.10 0.04 0.00 -1.18 0.00 0.00 61.69 60.72 1spy s THR 71 Cb -0.03 -0.40 -0.04 0.00 1.34 0.00 0.00 72.50 73.37 1spy s THR 71 CO 0.08 0.04 0.11 0.68 -0.54 0.00 0.00 174.62 174.99 1spy s VAL 72 N 0.95 4.51 0.08 2.29 -7.23 -0.43 -4.87 120.40 115.71 1spy s VAL 72 Ca -0.07 -0.94 0.01 0.00 -1.81 0.00 0.00 61.98 59.17 1spy s VAL 72 Cb -0.08 -3.25 0.01 0.00 0.56 0.00 0.00 36.38 33.62 1spy s VAL 72 CO -0.06 -0.00 0.05 0.47 -0.31 0.00 0.00 175.10 175.25 1spy n ASP 73 N 0.01 1.40 0.24 4.85 8.00 -1.26 -1.10 116.55 128.69 1spy n ASP 73 Ca -0.08 -1.30 0.16 0.00 0.71 0.00 0.00 54.79 54.28 1spy n ASP 73 Cb 0.53 0.00 0.80 0.00 -0.02 0.00 0.00 41.12 42.43 1spy n ASP 73 CO 0.00 0.00 0.00 0.15 -0.39 0.00 0.00 177.20 176.96 1spy h PHE 74 N 0.60 0.00 0.00 1.24 3.04 -1.95 0.88 116.94 120.75 1spy h PHE 74 Ca -0.06 0.00 -0.09 0.00 3.98 0.00 0.00 57.97 61.80 1spy h PHE 74 Cb 0.20 0.00 -0.01 0.00 2.56 0.00 0.00 35.95 38.70 1spy h PHE 74 CO 0.00 0.00 -0.52 -0.44 -2.02 0.00 0.00 178.31 175.33 1spy h ASP 75 N 0.00 0.00 0.01 0.41 5.19 -1.97 -3.29 116.42 116.77 1spy h ASP 75 Ca 0.00 -0.68 -0.00 0.00 -0.62 0.00 0.00 57.03 55.73 1spy h ASP 75 Cb 0.18 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.69 1spy h ASP 75 CO 0.00 1.14 -0.00 -0.33 -3.12 0.00 0.00 179.24 176.93 1spy h GLU 76 N -1.00 -0.01 -0.16 3.56 4.39 -1.87 -2.97 114.58 116.52 1spy h GLU 76 Ca -0.14 0.00 0.02 0.00 0.34 0.00 0.00 59.36 59.58 1spy h GLU 76 Cb 1.02 0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 29.65 1spy h GLU 76 CO -0.08 0.46 -0.14 0.35 -1.16 0.00 0.00 179.01 178.44 1spy h PHE 77 N -0.49 -0.43 -0.77 4.33 3.57 -1.02 0.21 116.94 122.33 1spy h PHE 77 Ca -0.00 0.02 0.16 0.00 3.53 0.00 0.00 57.97 61.68 1spy h PHE 77 Cb 0.48 0.21 -0.14 0.00 2.79 0.00 0.00 35.95 39.29 1spy h PHE 77 CO 0.09 -0.11 -0.14 -0.07 -2.23 0.00 0.00 178.31 175.85 1spy h LEU 78 N -0.06 -0.62 0.47 0.59 3.38 -1.66 -1.17 115.31 116.25 1spy h LEU 78 Ca 0.03 0.22 -0.01 0.00 0.09 0.00 0.00 57.88 58.21 1spy h LEU 78 Cb 0.13 0.44 -0.02 0.00 0.09 0.00 0.00 40.66 41.30 1spy h LEU 78 CO -0.18 -0.24 -0.47 0.58 0.09 0.00 0.00 178.44 178.22 1spy h VAL 79 N 0.02 0.00 -1.16 1.22 2.07 -0.85 0.03 116.25 117.58 1spy h VAL 79 Ca 0.38 0.00 0.34 0.00 0.82 0.00 0.00 66.70 68.24 1spy h VAL 79 Cb 0.62 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 30.34 1spy h VAL 79 CO -0.76 0.00 0.91 0.24 0.02 0.00 0.00 177.57 177.98 1spy h MET 80 N -0.94 0.00 0.00 1.57 2.86 0.46 0.33 114.93 119.20 1spy h MET 80 Ca -0.06 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.58 1spy h MET 80 Cb 0.82 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.48 1spy h MET 80 CO -0.06 0.00 0.00 -1.33 1.06 0.00 0.00 176.91 176.58 1spy n MET 81 N -3.98 0.00 0.01 1.72 2.00 -0.19 -3.12 117.12 113.55 1spy n MET 81 Ca 0.25 0.33 0.22 0.00 0.00 0.00 0.00 57.70 58.50 1spy n MET 81 Cb 1.29 -0.85 0.64 0.00 0.00 0.00 0.00 33.22 34.30 1spy n MET 81 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 175.97 175.58 1spy h VAL 82 N 0.00 0.22 -0.11 2.03 -1.51 -0.78 0.68 116.25 116.78 1spy h VAL 82 Ca 0.00 0.00 -0.12 0.00 -1.23 0.00 0.00 66.70 65.35 1spy h VAL 82 Cb 0.00 0.43 -0.01 0.00 -2.13 0.00 0.00 31.29 29.58 1spy h VAL 82 CO 0.00 0.00 -0.46 -0.09 -1.23 0.00 0.00 177.57 175.79 1spy h ARG 83 N 0.00 0.26 0.00 5.19 9.65 -0.45 -2.21 114.38 126.82 1spy h ARG 83 Ca 0.28 -0.14 0.00 0.00 -1.10 0.00 0.00 59.98 59.02 1spy h ARG 83 Cb 1.68 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 30.26 1spy h ARG 83 CO -0.00 0.67 -0.02 0.00 2.80 0.00 0.00 179.97 183.41 1spy h MET 85 N -0.55 0.00 0.00 0.00 -0.00 -1.61 -3.45 114.93 109.31 1spy h MET 85 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 59.70 59.70 1spy h MET 85 Cb 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 31.60 31.62 1spy h MET 85 CO 0.00 0.00 0.00 1.17 -0.00 0.00 0.00 176.91 178.08 1spy n LYS 86 N -3.42 0.00 -2.47 -0.10 3.00 -0.83 -3.92 118.16 110.43 1spy n LYS 86 Ca 0.09 0.00 -0.15 0.00 -0.00 0.00 0.00 58.31 58.25 1spy n LYS 86 Cb 0.80 0.00 0.03 0.00 0.00 0.00 0.00 35.03 35.86 1spy n LYS 86 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1spy n ASP 87 N -3.82 3.28 -4.12 3.14 -0.08 -1.26 -4.99 116.55 108.70 1spy n ASP 87 Ca 0.00 -3.07 -0.18 0.00 -1.51 0.00 0.00 54.79 50.03 1spy n ASP 87 Cb 0.00 -0.44 -0.13 0.00 2.34 0.00 0.00 41.12 42.89 1spy n ASP 87 CO 0.00 0.00 0.00 -0.62 0.12 0.00 0.00 177.20 176.70 1spy s ASP 88 N -3.55 1.43 0.00 1.67 -1.08 -1.25 -5.31 116.67 108.58 1spy s ASP 88 Ca 0.39 -0.46 0.00 0.00 -0.52 0.00 0.00 52.55 51.97 1spy s ASP 88 Cb 0.39 -0.07 0.00 0.00 -1.46 0.00 0.00 42.92 41.78 1spy s ASP 88 CO -0.03 -0.02 0.00 -0.24 0.52 0.00 0.00 175.17 175.40