#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 5.18 -3.70 6.12 2.03 -1.26 -4.99 116.55 119.94 1spy n ASP 2 Ca 0.00 -3.46 -0.17 0.00 0.52 0.00 0.00 54.79 51.68 1spy n ASP 2 Cb 0.00 -0.96 -0.17 0.00 -0.72 0.00 0.00 41.12 39.27 1spy n ASP 2 CO 0.00 0.00 0.00 -1.81 -1.92 0.00 0.00 177.20 173.47 1spy s ASP 3 N -2.17 0.68 0.00 1.67 1.01 -1.26 -5.00 116.67 111.59 1spy s ASP 3 Ca 0.36 0.15 0.00 0.00 0.71 0.00 0.00 52.55 53.77 1spy s ASP 3 Cb 0.11 -0.00 0.00 0.00 1.01 0.00 0.00 42.92 44.04 1spy s ASP 3 CO 0.04 -0.21 0.00 2.30 0.21 0.00 0.00 175.17 177.51 1spy n ILE 4 N 4.93 0.00 0.09 0.77 -5.35 -1.26 -4.68 119.36 113.85 1spy n ILE 4 Ca -0.12 0.00 -0.04 0.00 -0.27 0.00 0.00 62.75 62.32 1spy n ILE 4 Cb 0.50 0.29 -0.04 0.00 -1.74 0.00 0.00 39.64 38.64 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 -0.79 4.28 0.05 -2.01 -3.29 116.97 115.21 1spy h TYR 5 Ca 0.00 0.00 0.18 0.00 0.05 0.00 0.00 58.73 58.96 1spy h TYR 5 Cb 0.11 0.00 -0.11 0.00 1.01 0.00 0.00 36.73 37.74 1spy h TYR 5 CO 0.00 0.85 0.24 -0.22 -1.05 0.00 0.00 178.16 177.97 1spy h LYS 6 N 0.00 0.30 0.00 4.88 3.64 -2.00 0.64 116.57 124.03 1spy h LYS 6 Ca -0.01 -0.02 -0.04 0.00 -1.27 0.00 0.00 60.65 59.31 1spy h LYS 6 Cb 1.59 -0.07 -0.01 0.00 -0.41 0.00 0.00 32.23 33.33 1spy h LYS 6 CO 0.11 0.20 -0.19 0.00 -2.27 0.00 0.00 179.45 177.30 1spy h ALA 7 N 1.64 1.25 -0.53 5.00 0.00 -1.89 -2.98 119.26 121.76 1spy h ALA 7 Ca 0.46 -0.17 0.10 0.00 0.00 0.00 0.00 54.91 55.29 1spy h ALA 7 Cb 0.80 -0.03 -0.08 0.00 0.00 0.00 0.00 17.79 18.48 1spy h ALA 7 CO -0.52 0.24 0.04 0.00 0.00 0.00 0.00 179.25 179.01 1spy h ALA 8 N 1.81 0.55 0.00 0.00 0.00 0.16 0.31 119.26 122.09 1spy h ALA 8 Ca -0.00 0.14 -0.12 0.00 0.00 0.00 0.00 54.91 54.93 1spy h ALA 8 Cb 0.49 0.23 -0.02 0.00 0.00 0.00 0.00 17.79 18.49 1spy h ALA 8 CO 0.02 -0.36 -0.57 0.28 0.00 0.00 0.00 179.25 178.62 1spy h VAL 9 N 0.16 1.22 -0.20 0.00 2.07 -1.54 -3.17 116.25 114.79 1spy h VAL 9 Ca 0.27 -2.10 -0.18 0.00 0.82 0.00 0.00 66.70 65.51 1spy h VAL 9 Cb 0.40 2.20 -0.00 0.00 -1.52 0.00 0.00 31.29 32.37 1spy h VAL 9 CO -0.41 0.56 -0.59 -0.08 0.02 0.00 0.00 177.57 177.08 1spy h GLU 10 N 0.00 0.65 -0.53 1.57 4.22 -0.94 -2.95 114.58 116.60 1spy h GLU 10 Ca -0.01 -0.43 0.15 0.00 0.08 0.00 0.00 59.36 59.16 1spy h GLU 10 Cb 1.15 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.44 1spy h GLU 10 CO 0.07 1.05 0.43 1.96 -2.18 0.00 0.00 179.01 180.34 1spy h GLN 11 N 0.49 0.00 -6.96 1.92 4.20 -0.45 -3.41 115.11 110.91 1spy h GLN 11 Ca 0.00 0.00 -0.51 0.00 0.06 0.00 0.00 58.65 58.20 1spy h GLN 11 Cb 1.16 0.00 0.06 0.00 0.30 0.00 0.00 27.48 28.99 1spy h GLN 11 CO 0.12 0.00 0.51 -0.51 -0.67 0.00 0.00 178.83 178.27 1spy s LEU 12 N -8.30 4.15 0.00 1.46 1.43 -1.12 -5.04 118.68 111.26 1spy s LEU 12 Ca -0.05 2.36 -0.00 0.00 -1.03 0.00 0.00 54.13 55.41 1spy s LEU 12 Cb 0.19 -4.07 0.06 0.00 0.03 0.00 0.00 46.19 42.40 1spy s LEU 12 CO 0.68 -0.75 0.42 0.35 0.23 0.00 0.00 176.35 177.27 1spy n THR 13 N -0.07 0.00 -0.06 5.49 -2.24 -1.26 -4.83 114.28 111.31 1spy n THR 13 Ca 0.05 -0.66 -0.13 0.00 -2.27 0.00 0.00 64.05 61.04 1spy n THR 13 Cb 0.47 -1.17 -0.07 0.00 -2.10 0.00 0.00 70.33 67.46 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 0.39 0.00 -0.78 4.81 -1.96 -0.99 114.58 116.05 1spy h GLU 14 Ca -0.14 -0.21 -0.05 0.00 -0.13 0.00 0.00 59.36 58.83 1spy h GLU 14 Cb 0.51 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 29.90 1spy h GLU 14 CO 0.15 0.77 -0.23 1.05 -0.73 0.00 0.00 179.01 180.03 1spy h GLU 15 N 0.03 0.00 0.06 1.92 4.11 -2.00 -2.81 114.58 115.89 1spy h GLU 15 Ca 0.02 0.00 -0.10 0.00 0.07 0.00 0.00 59.36 59.35 1spy h GLU 15 Cb 0.71 0.00 0.01 0.00 0.50 0.00 0.00 28.75 29.97 1spy h GLU 15 CO 0.04 0.23 -0.43 1.96 0.07 0.00 0.00 179.01 180.88 1spy h GLN 16 N 0.00 0.18 -1.01 1.06 4.20 -1.90 -3.19 115.11 114.46 1spy h GLN 16 Ca -0.00 -0.28 0.11 0.00 0.06 0.00 0.00 58.65 58.54 1spy h GLN 16 Cb 0.52 0.10 -0.08 0.00 0.30 0.00 0.00 27.48 28.31 1spy h GLN 16 CO 0.03 1.10 0.64 -0.22 -0.67 0.00 0.00 178.83 179.71 1spy h LYS 17 N -0.60 0.99 -0.20 1.46 1.63 -1.08 0.17 116.57 118.94 1spy h LYS 17 Ca -0.07 -0.06 -0.05 0.00 -0.85 0.00 0.00 60.65 59.62 1spy h LYS 17 Cb 1.30 -0.22 -0.01 0.00 -0.60 0.00 0.00 32.23 32.70 1spy h LYS 17 CO 0.08 0.66 -0.09 -0.97 -3.45 0.00 0.00 179.45 175.68 1spy h ASN 18 N 1.02 0.29 0.33 4.20 -1.24 -1.58 -2.70 115.58 115.90 1spy h ASN 18 Ca 0.49 -0.06 -0.00 0.00 0.71 0.00 0.00 56.30 57.44 1spy h ASN 18 Cb 0.45 -0.08 -0.02 0.00 0.73 0.00 0.00 38.32 39.41 1spy h ASN 18 CO -0.25 0.42 -0.28 -0.08 -1.29 0.00 0.00 177.43 175.95 1spy h GLU 19 N 0.30 -0.60 -0.53 6.67 4.81 -0.94 -2.08 114.58 122.21 1spy h GLU 19 Ca 0.06 0.04 -0.01 0.00 -0.13 0.00 0.00 59.36 59.33 1spy h GLU 19 Cb 0.34 0.14 -0.03 0.00 0.63 0.00 0.00 28.75 29.83 1spy h GLU 19 CO 0.02 -0.40 0.30 0.74 -0.73 0.00 0.00 179.01 178.94 1spy h PHE 20 N -0.62 0.70 -0.96 0.92 0.04 -1.47 -2.25 116.94 113.31 1spy h PHE 20 Ca -0.02 -0.00 0.04 0.00 2.80 0.00 0.00 57.97 60.78 1spy h PHE 20 Cb 0.55 -0.23 -0.06 0.00 2.20 0.00 0.00 35.95 38.41 1spy h PHE 20 CO -0.15 0.48 0.62 -0.22 -0.60 0.00 0.00 178.31 178.45 1spy h LYS 21 N 0.73 1.18 0.00 1.51 3.64 -1.09 1.00 116.57 123.54 1spy h LYS 21 Ca 0.19 -0.07 0.00 0.00 -1.27 0.00 0.00 60.65 59.50 1spy h LYS 21 Cb 0.00 -0.27 0.00 0.00 -0.41 0.00 0.00 32.23 31.56 1spy h LYS 21 CO -0.03 0.78 0.00 0.00 -2.27 0.00 0.00 179.45 177.93 1spy n ALA 22 N -2.36 1.81 0.09 5.00 0.00 -0.83 -1.50 120.51 122.71 1spy n ALA 22 Ca 0.13 -0.07 0.01 0.00 0.00 0.00 0.00 53.44 53.51 1spy n ALA 22 Cb 0.09 -1.24 0.00 0.00 0.00 0.00 0.00 19.45 18.30 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 -1.32 2.39 -0.05 0.00 0.00 0.13 -4.55 120.51 117.10 1spy n ALA 23 Ca 0.06 -0.31 -0.10 0.00 0.00 0.00 0.00 53.44 53.09 1spy n ALA 23 Cb 0.13 -0.07 -0.04 0.00 0.00 0.00 0.00 19.45 19.46 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 -0.39 0.00 0.27 0.00 -0.00 0.05 -4.58 117.46 112.82 1spy n PHE 24 Ca 0.01 0.00 0.14 0.00 -0.00 0.00 0.00 57.45 57.60 1spy n PHE 24 Cb 0.04 -0.40 0.77 0.00 -0.00 0.00 0.00 39.48 39.90 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 -0.21 0.00 0.87 -2.13 1.82 -1.50 -1.80 116.42 113.47 1spy h ASP 25 Ca -0.26 0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.38 1spy h ASP 25 Cb 1.30 0.00 0.00 0.00 0.68 0.00 0.00 39.33 41.31 1spy h ASP 25 CO -0.11 0.09 0.00 0.40 -1.61 0.00 0.00 179.24 178.02 1spy h ILE 26 N 0.00 0.00 -0.46 2.25 2.04 -1.80 -3.09 117.51 116.45 1spy h ILE 26 Ca -0.00 -0.41 -0.34 0.00 1.00 0.00 0.00 64.86 65.11 1spy h ILE 26 Cb 0.30 1.36 -0.33 0.00 -0.74 0.00 0.00 36.82 37.42 1spy h ILE 26 CO 0.01 0.00 -0.83 0.49 0.00 0.00 0.00 178.15 177.82 1spy n PHE 27 N -2.94 1.62 1.03 1.37 3.01 -0.69 -4.74 117.46 116.12 1spy n PHE 27 Ca 0.00 -1.90 0.13 0.00 1.01 0.00 0.00 57.45 56.70 1spy n PHE 27 Cb 0.27 -0.28 0.51 0.00 -0.01 0.00 0.00 39.48 39.96 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 -0.67 0.00 -3.98 -4.37 0.31 -1.17 -4.36 118.33 104.09 1spy n VAL 28 Ca 0.28 -0.00 -0.32 0.00 -0.01 0.00 0.00 64.34 64.28 1spy n VAL 28 Cb 0.89 -0.25 0.01 0.00 -0.91 0.00 0.00 33.84 33.59 1spy n VAL 28 CO 0.00 0.00 0.00 0.18 -1.32 0.00 0.00 176.83 175.69 1spy n LEU 29 N -1.47 -0.06 0.00 7.52 4.32 -1.26 -3.05 117.00 122.99 1spy n LEU 29 Ca 0.07 -0.89 0.00 0.00 -0.02 0.00 0.00 56.01 55.17 1spy n LEU 29 Cb 0.33 -1.07 0.00 0.00 -1.62 0.00 0.00 43.42 41.07 1spy n LEU 29 CO 0.29 0.57 0.00 0.61 -1.22 0.00 0.00 177.39 177.64 1spy n GLY 30 N -1.73 0.67 1.44 -0.72 0.00 -1.26 -4.92 105.19 98.67 1spy n GLY 30 Ca -0.07 0.56 0.18 0.00 0.00 0.00 0.00 46.02 46.69 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 4.19 -3.77 -0.35 4.61 0.00 -1.17 -3.74 120.51 120.27 1spy n ALA 31 Ca 0.00 0.83 0.04 0.00 0.00 0.00 0.00 53.44 54.31 1spy n ALA 31 Cb 0.00 -1.52 0.11 0.00 0.00 0.00 0.00 19.45 18.04 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 -4.33 -0.12 0.00 0.00 2.13 -1.26 -4.41 120.64 112.65 1spy n GLU 32 Ca -0.07 1.49 0.00 0.00 0.66 0.00 0.00 57.16 59.24 1spy n GLU 32 Cb 0.68 -2.22 0.00 0.00 0.27 0.00 0.00 31.44 30.17 1spy n GLU 32 CO 0.00 0.00 0.00 -3.47 -0.41 0.00 0.00 177.13 173.25 1spy n ASP 33 N -5.52 0.00 -0.20 4.31 -0.08 -1.26 -4.99 116.55 108.81 1spy n ASP 33 Ca 0.14 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.42 1spy n ASP 33 Cb 0.45 0.00 0.00 0.00 2.34 0.00 0.00 41.12 43.91 1spy n ASP 33 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1spy n GLY 34 N 0.00 0.92 3.17 0.27 0.00 -1.25 -5.01 105.19 103.30 1spy n GLY 34 Ca 0.00 -0.24 -0.20 0.00 0.00 0.00 0.00 46.02 45.58 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 -1.01 2.75 0.52 0.00 -4.36 -1.02 -4.35 121.20 113.72 1spy s ILE 36 Ca 0.01 -1.75 -0.18 0.00 -0.26 0.00 0.00 60.65 58.47 1spy s ILE 36 Cb -0.09 -2.94 -0.07 0.00 1.25 0.00 0.00 42.46 40.61 1spy s ILE 36 CO 0.02 -0.14 1.02 -0.55 0.24 0.00 0.00 174.94 175.53 1spy s SER 37 N -3.84 6.32 0.44 4.36 0.15 -1.26 -2.12 113.70 117.75 1spy s SER 37 Ca 0.38 1.79 0.21 0.00 0.70 0.00 0.00 55.95 59.02 1spy s SER 37 Cb -0.00 -2.54 1.01 0.00 -1.71 0.00 0.00 66.02 62.78 1spy s SER 37 CO 0.22 -0.80 1.90 0.71 1.20 0.00 0.00 173.24 176.48 1spy h THR 38 N 1.14 0.85 -0.00 6.45 1.35 -1.48 -2.03 112.91 119.18 1spy h THR 38 Ca -0.48 -1.01 0.00 0.00 -0.55 0.00 0.00 66.41 64.37 1spy h THR 38 Cb 1.21 1.61 0.00 0.00 -1.73 0.00 0.00 68.15 69.23 1spy h THR 38 CO 0.59 0.25 -0.12 1.17 -0.25 0.00 0.00 175.52 177.16 1spy n LYS 39 N -3.75 0.00 -0.04 4.72 3.00 -1.26 -3.64 118.16 117.19 1spy n LYS 39 Ca -0.01 -0.00 -0.13 0.00 -0.00 0.00 0.00 58.31 58.17 1spy n LYS 39 Cb 0.36 -1.50 -0.14 0.00 0.00 0.00 0.00 35.03 33.75 1spy n LYS 39 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1spy n GLU 40 N -1.50 0.68 -0.55 1.64 -0.58 -0.79 -4.12 120.64 115.42 1spy n GLU 40 Ca 0.07 0.21 0.45 0.00 -0.42 0.00 0.00 57.16 57.46 1spy n GLU 40 Cb 0.34 -1.69 0.76 0.00 -0.57 0.00 0.00 31.44 30.28 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 0.07 0.33 -4.62 6.46 -1.57 -0.33 115.31 115.68 1spy h LEU 41 Ca -0.41 0.04 -0.01 0.00 -0.12 0.00 0.00 57.88 57.38 1spy h LEU 41 Cb 2.06 0.03 -0.01 0.00 -0.73 0.00 0.00 40.66 42.01 1spy h LEU 41 CO 0.05 -0.04 -0.28 1.23 -0.62 0.00 0.00 178.44 178.78 1spy h GLY 42 N 0.03 -0.97 0.80 3.75 0.00 -1.78 0.21 103.07 105.11 1spy h GLY 42 Ca 0.82 0.43 0.16 0.00 0.00 0.00 0.00 47.33 48.73 1spy h GLY 42 CO -0.12 -0.32 0.45 0.50 0.00 0.00 0.00 176.54 177.05 1spy h LYS 43 N -0.60 0.00 -0.06 4.80 1.79 -1.33 0.19 116.57 121.37 1spy h LYS 43 Ca -0.04 0.00 -0.18 0.00 -2.18 0.00 0.00 60.65 58.24 1spy h LYS 43 Cb 0.50 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.15 1spy h LYS 43 CO -0.01 0.00 -0.74 0.28 -1.08 0.00 0.00 179.45 177.90 1spy h VAL 44 N 0.00 1.39 0.05 0.50 2.07 -0.90 -2.97 116.25 116.39 1spy h VAL 44 Ca 0.25 -2.19 -0.00 0.00 0.82 0.00 0.00 66.70 65.58 1spy h VAL 44 Cb 1.15 2.15 0.00 0.00 -1.52 0.00 0.00 31.29 33.07 1spy h VAL 44 CO -0.00 0.65 -0.02 0.24 0.02 0.00 0.00 177.57 178.46 1spy h MET 45 N 0.25 -0.06 0.00 1.57 2.86 0.25 -2.96 114.93 116.84 1spy h MET 45 Ca -0.03 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.61 1spy h MET 45 Cb 1.32 0.01 0.00 0.00 0.06 0.00 0.00 31.60 32.99 1spy h MET 45 CO 0.12 0.45 0.04 0.07 1.06 0.00 0.00 176.91 178.66 1spy h ARG 46 N -0.61 0.00 -0.11 1.72 0.11 -0.95 -0.88 114.38 113.66 1spy h ARG 46 Ca -0.01 0.00 -0.16 0.00 0.10 0.00 0.00 59.98 59.92 1spy h ARG 46 Cb 0.54 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.61 1spy h ARG 46 CO 0.01 0.00 -0.60 0.52 0.10 0.00 0.00 179.97 180.00 1spy h MET 47 N 0.00 0.36 0.00 0.08 2.86 -1.34 -3.12 114.93 113.76 1spy h MET 47 Ca 0.00 -0.25 -0.13 0.00 -2.06 0.00 0.00 59.70 57.27 1spy h MET 47 Cb 0.08 0.04 -0.02 0.00 0.06 0.00 0.00 31.60 31.76 1spy h MET 47 CO 0.00 0.85 -0.86 -0.07 1.06 0.00 0.00 176.91 177.89 1spy h LEU 48 N 0.27 0.00 0.00 1.22 3.38 -1.20 -3.47 115.31 115.51 1spy h LEU 48 Ca -0.01 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.96 1spy h LEU 48 Cb 1.13 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.88 1spy h LEU 48 CO 0.10 0.53 0.00 0.61 0.09 0.00 0.00 178.44 179.77 1spy n GLY 49 N 1.29 1.35 3.75 0.83 0.00 -1.02 -5.11 105.19 106.27 1spy n GLY 49 Ca -0.02 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.59 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 4.46 -0.47 1.61 -0.21 -1.08 -4.89 119.66 119.07 1spy s GLN 50 Ca 0.00 1.98 0.07 0.00 0.02 0.00 0.00 55.36 57.43 1spy s GLN 50 Cb 0.00 -3.19 0.39 0.00 1.00 0.00 0.00 33.01 31.21 1spy s GLN 50 CO 0.00 -0.11 1.00 0.09 -2.12 0.00 0.00 175.29 174.15 1spy n ASN 51 N 2.04 3.86 -4.77 5.90 3.02 -1.26 -2.25 115.26 121.80 1spy n ASN 51 Ca 0.03 -3.52 -0.38 0.00 -0.03 0.00 0.00 54.58 50.68 1spy n ASN 51 Cb 0.44 -0.52 -0.03 0.00 -0.61 0.00 0.00 39.78 39.05 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 -3.36 4.28 0.57 3.52 0.04 -1.26 -4.99 135.00 133.80 1spy s PRO 52 Ca 0.45 1.76 -0.20 0.00 0.04 0.00 0.00 61.00 63.04 1spy s PRO 52 Cb 0.36 -2.81 -0.04 0.00 0.04 0.00 0.00 34.50 32.05 1spy s PRO 52 CO -0.13 -0.10 1.29 0.99 0.04 0.00 0.00 177.00 179.09 1spy s THR 53 N -1.39 2.28 0.18 1.26 2.01 -1.26 -4.92 115.64 113.80 1spy s THR 53 Ca 0.53 0.19 -0.03 0.00 0.31 0.00 0.00 61.69 62.69 1spy s THR 53 Cb -0.29 -3.09 -0.08 0.00 0.01 0.00 0.00 72.50 69.05 1spy s THR 53 CO 0.37 -0.02 1.47 1.55 -0.69 0.00 0.00 174.62 177.30 1spy h PRO 54 N 1.19 0.53 -0.22 4.92 0.13 -2.00 -2.99 132.00 133.55 1spy h PRO 54 Ca -0.51 -0.37 -0.01 0.00 -0.87 0.00 0.00 66.00 64.24 1spy h PRO 54 Cb 1.30 0.06 -0.01 0.00 0.13 0.00 0.00 31.00 32.48 1spy h PRO 54 CO 0.56 0.98 0.08 1.49 -0.23 0.00 0.00 178.00 180.89 1spy h GLU 55 N 0.39 0.31 -0.04 0.86 4.81 -2.02 -2.79 114.58 116.09 1spy h GLU 55 Ca -0.01 -0.03 -0.06 0.00 -0.13 0.00 0.00 59.36 59.13 1spy h GLU 55 Cb 1.18 -0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.50 1spy h GLU 55 CO 0.11 0.27 -0.21 0.93 -0.73 0.00 0.00 179.01 179.38 1spy h GLU 56 N 0.31 0.21 -0.96 1.92 3.07 -1.91 -3.10 114.58 114.11 1spy h GLU 56 Ca 0.08 -0.18 0.28 0.00 -0.50 0.00 0.00 59.36 59.04 1spy h GLU 56 Cb 0.08 0.04 -0.04 0.00 -0.84 0.00 0.00 28.75 27.99 1spy h GLU 56 CO -0.01 0.84 0.90 -0.07 -1.40 0.00 0.00 179.01 179.27 1spy h LEU 57 N -0.36 0.00 -0.17 1.33 3.38 -1.35 0.27 115.31 118.40 1spy h LEU 57 Ca -0.02 0.00 -0.03 0.00 0.09 0.00 0.00 57.88 57.92 1spy h LEU 57 Cb 0.89 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.63 1spy h LEU 57 CO 0.04 0.00 -0.01 -0.61 0.09 0.00 0.00 178.44 177.95 1spy h GLN 58 N 0.00 0.31 0.00 1.13 -0.00 -1.51 -2.69 115.11 112.35 1spy h GLN 58 Ca 0.46 -0.10 0.00 0.00 -0.00 0.00 0.00 58.65 59.00 1spy h GLN 58 Cb 2.25 -0.03 0.00 0.00 0.00 0.00 0.00 27.48 29.70 1spy h GLN 58 CO -0.00 0.54 0.00 -1.91 0.00 0.00 0.00 178.83 177.45 1spy n GLU 59 N -4.71 0.00 -0.17 1.69 4.07 0.95 0.95 120.64 123.42 1spy n GLU 59 Ca -0.05 0.80 -0.11 0.00 -0.06 0.00 0.00 57.16 57.74 1spy n GLU 59 Cb 0.23 -1.44 -0.07 0.00 -0.06 0.00 0.00 31.44 30.10 1spy n GLU 59 CO 0.00 0.00 0.00 0.52 -0.06 0.00 0.00 177.13 177.59 1spy h MET 60 N 0.00 -0.31 -0.97 5.31 2.86 -1.65 0.29 114.93 120.46 1spy h MET 60 Ca 0.00 0.02 0.22 0.00 -2.06 0.00 0.00 59.70 57.88 1spy h MET 60 Cb 0.00 0.07 -0.12 0.00 0.06 0.00 0.00 31.60 31.61 1spy h MET 60 CO 0.00 -0.21 0.55 0.82 1.06 0.00 0.00 176.91 179.13 1spy h ILE 61 N -0.32 0.57 0.00 -1.22 2.04 -1.06 1.45 117.51 118.97 1spy h ILE 61 Ca 0.12 -0.20 0.00 0.00 1.00 0.00 0.00 64.86 65.78 1spy h ILE 61 Cb 0.58 -0.06 0.00 0.00 -0.74 0.00 0.00 36.82 36.59 1spy h ILE 61 CO -0.63 0.11 0.00 -0.67 0.00 0.00 0.00 178.15 176.95 1spy n ASP 62 N -4.89 0.37 -0.04 1.72 2.03 0.27 -0.26 116.55 115.74 1spy n ASP 62 Ca 0.24 0.62 -0.07 0.00 0.52 0.00 0.00 54.79 56.10 1spy n ASP 62 Cb 0.67 -0.69 -0.04 0.00 -0.72 0.00 0.00 41.12 40.34 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 -1.94 0.22 0.05 -0.67 1.02 0.40 -4.75 120.64 114.97 1spy n GLU 63 Ca 0.01 0.06 -0.22 0.00 -0.02 0.00 0.00 57.16 56.99 1spy n GLU 63 Cb 0.14 -1.10 -0.15 0.00 -0.02 0.00 0.00 31.44 30.31 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 -0.07 1.15 0.00 2.62 3.04 0.12 -3.37 116.25 119.74 1spy h VAL 64 Ca -0.21 -2.50 -0.32 0.00 -1.01 0.00 0.00 66.70 62.66 1spy h VAL 64 Cb 1.28 2.88 0.01 0.00 -2.01 0.00 0.00 31.29 33.45 1spy h VAL 64 CO -0.06 0.76 2.11 -0.67 -1.01 0.00 0.00 177.57 178.71 1spy n ASP 65 N -3.86 4.52 0.05 3.17 -0.08 0.64 -4.51 116.55 116.48 1spy n ASP 65 Ca -0.21 -2.27 -0.13 0.00 -1.51 0.00 0.00 54.79 50.67 1spy n ASP 65 Cb 0.95 -1.03 -0.09 0.00 2.34 0.00 0.00 41.12 43.29 1spy n ASP 65 CO 0.00 0.00 0.00 -0.08 0.12 0.00 0.00 177.20 177.24 1spy h GLU 66 N 5.96 -0.16 -0.00 -0.67 4.81 -1.77 -3.33 114.58 119.41 1spy h GLU 66 Ca 0.42 0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.66 1spy h GLU 66 Cb 0.28 0.04 0.00 0.00 0.63 0.00 0.00 28.75 29.70 1spy h GLU 66 CO 1.24 0.25 -0.70 -3.47 -0.73 0.00 0.00 179.01 175.59 1spy n ASP 67 N -4.96 1.19 0.11 1.04 2.03 -1.26 -4.35 116.55 110.35 1spy n ASP 67 Ca -0.09 -1.09 0.06 0.00 0.52 0.00 0.00 54.79 54.19 1spy n ASP 67 Cb 0.25 0.82 0.51 0.00 -0.72 0.00 0.00 41.12 41.98 1spy n ASP 67 CO 0.00 0.00 0.00 1.23 -1.92 0.00 0.00 177.20 176.51 1spy h GLY 68 N 4.24 0.32 -3.19 0.27 0.00 -1.78 -3.46 103.07 99.47 1spy h GLY 68 Ca 0.00 -0.12 -0.27 0.00 0.00 0.00 0.00 47.33 46.94 1spy h GLY 68 CO 0.00 0.12 -0.41 -1.26 0.00 0.00 0.00 176.54 174.99 1spy n SER 69 N -4.49 -4.61 0.00 0.19 2.88 -1.26 -3.03 113.62 103.30 1spy n SER 69 Ca 0.00 -0.20 0.00 0.00 -1.33 0.00 0.00 58.87 57.34 1spy n SER 69 Cb 0.08 -3.46 0.00 0.00 -0.75 0.00 0.00 64.21 60.08 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 -1.28 1.18 3.29 0.46 0.00 -1.26 -5.02 105.19 102.55 1spy n GLY 70 Ca -0.07 -0.40 -0.13 0.00 0.00 0.00 0.00 46.02 45.42 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 -0.00 0.13 2.61 -4.23 -1.17 -1.12 115.64 109.85 1spy s THR 71 Ca 0.00 0.01 0.04 0.00 -1.18 0.00 0.00 61.69 60.57 1spy s THR 71 Cb 0.00 -0.56 -0.04 0.00 1.34 0.00 0.00 72.50 73.24 1spy s THR 71 CO 0.00 0.01 0.10 0.68 -0.54 0.00 0.00 174.62 174.86 1spy s VAL 72 N 0.39 4.44 0.32 2.29 -7.23 -0.90 -4.45 120.40 115.26 1spy s VAL 72 Ca -0.01 -0.96 0.08 0.00 -1.81 0.00 0.00 61.98 59.27 1spy s VAL 72 Cb -0.04 -3.20 -0.04 0.00 0.56 0.00 0.00 36.38 33.66 1spy s VAL 72 CO -0.01 0.00 0.15 -1.81 -0.31 0.00 0.00 175.10 173.12 1spy s ASP 73 N -2.75 4.83 0.60 4.85 1.01 -1.26 -2.43 116.67 121.51 1spy s ASP 73 Ca 0.30 -0.67 0.30 0.00 0.71 0.00 0.00 52.55 53.19 1spy s ASP 73 Cb -0.11 -0.84 1.19 0.00 1.01 0.00 0.00 42.92 44.17 1spy s ASP 73 CO 0.22 -0.25 1.52 0.15 0.21 0.00 0.00 175.17 177.03 1spy h PHE 74 N 1.54 0.00 0.11 4.23 3.57 -1.95 1.13 116.94 125.57 1spy h PHE 74 Ca -0.44 0.00 -0.27 0.00 3.53 0.00 0.00 57.97 60.79 1spy h PHE 74 Cb 1.25 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.99 1spy h PHE 74 CO 0.61 0.00 -1.21 0.22 -2.23 0.00 0.00 178.31 175.70 1spy h ASP 75 N 0.00 0.38 0.21 0.41 1.82 -1.94 -3.16 116.42 114.14 1spy h ASP 75 Ca 0.46 -0.40 -0.01 0.00 -0.39 0.00 0.00 57.03 56.68 1spy h ASP 75 Cb 2.47 -0.12 0.00 0.00 0.68 0.00 0.00 39.33 42.36 1spy h ASP 75 CO -0.00 1.31 -0.10 -0.33 -1.61 0.00 0.00 179.24 178.50 1spy h GLU 76 N 0.07 -0.28 -0.31 0.28 4.39 0.96 -3.18 114.58 116.51 1spy h GLU 76 Ca -0.12 0.02 0.06 0.00 0.34 0.00 0.00 59.36 59.66 1spy h GLU 76 Cb 1.94 0.06 -0.08 0.00 -0.10 0.00 0.00 28.75 30.57 1spy h GLU 76 CO 0.19 0.00 -0.39 0.35 -1.16 0.00 0.00 179.01 178.01 1spy h PHE 77 N -1.00 -1.10 -0.77 4.33 3.57 -1.56 0.24 116.94 120.64 1spy h PHE 77 Ca -0.03 0.06 0.13 0.00 3.53 0.00 0.00 57.97 61.66 1spy h PHE 77 Cb 0.41 0.53 -0.14 0.00 2.79 0.00 0.00 35.95 39.54 1spy h PHE 77 CO 0.05 -0.43 -0.35 -0.07 -2.23 0.00 0.00 178.31 175.28 1spy h LEU 78 N -0.35 -1.25 0.20 0.59 3.38 -1.67 -0.52 115.31 115.69 1spy h LEU 78 Ca 0.13 0.26 -0.01 0.00 0.09 0.00 0.00 57.88 58.35 1spy h LEU 78 Cb 0.58 0.65 0.00 0.00 0.09 0.00 0.00 40.66 41.98 1spy h LEU 78 CO -0.50 -0.30 -0.09 0.58 0.09 0.00 0.00 178.44 178.22 1spy h VAL 79 N -0.08 0.85 -0.94 1.22 2.07 -1.25 -1.93 116.25 116.18 1spy h VAL 79 Ca 0.29 -0.21 0.29 0.00 0.82 0.00 0.00 66.70 67.89 1spy h VAL 79 Cb 0.57 0.97 -0.16 0.00 -1.52 0.00 0.00 31.29 31.16 1spy h VAL 79 CO -0.82 0.05 0.30 0.24 0.02 0.00 0.00 177.57 177.36 1spy h MET 80 N -0.36 0.15 -0.05 1.57 2.86 0.55 0.96 114.93 120.60 1spy h MET 80 Ca -0.03 -0.01 -0.03 0.00 -2.06 0.00 0.00 59.70 57.58 1spy h MET 80 Cb 0.28 -0.03 -0.00 0.00 0.06 0.00 0.00 31.60 31.91 1spy h MET 80 CO 0.04 0.10 -0.08 0.52 1.06 0.00 0.00 176.91 178.56 1spy h MET 81 N 0.16 0.14 -0.56 1.72 2.07 -0.98 -2.96 114.93 114.51 1spy h MET 81 Ca 0.64 -0.08 0.16 0.00 -2.07 0.00 0.00 59.70 58.35 1spy h MET 81 Cb 1.42 0.01 -0.02 0.00 -1.87 0.00 0.00 31.60 31.13 1spy h MET 81 CO -0.72 0.65 0.61 0.28 1.07 0.00 0.00 176.91 178.79 1spy h VAL 82 N -0.36 0.30 0.17 -2.22 2.07 -0.05 0.13 116.25 116.30 1spy h VAL 82 Ca 0.00 0.00 -0.29 0.00 0.82 0.00 0.00 66.70 67.24 1spy h VAL 82 Cb 0.64 0.52 0.03 0.00 -1.52 0.00 0.00 31.29 30.96 1spy h VAL 82 CO 0.02 0.00 -1.23 -0.09 0.02 0.00 0.00 177.57 176.29 1spy h ARG 83 N 0.00 0.53 0.58 1.57 2.43 -1.16 -3.37 114.38 114.96 1spy h ARG 83 Ca 0.27 -0.80 -0.03 0.00 -0.81 0.00 0.00 59.98 58.61 1spy h ARG 83 Cb 1.48 0.28 0.01 0.00 -0.42 0.00 0.00 29.97 31.31 1spy h ARG 83 CO -0.00 1.37 -0.28 0.00 -1.51 0.00 0.00 179.97 179.55 1spy s MET 85 N -4.20 3.07 0.00 0.00 0.23 -0.79 -4.80 119.30 112.82 1spy s MET 85 Ca -0.11 1.24 0.23 0.00 -1.03 0.00 0.00 55.69 56.01 1spy s MET 85 Cb 0.01 -4.27 0.51 0.00 -1.53 0.00 0.00 34.83 29.55 1spy s MET 85 CO 0.34 -2.17 1.45 1.63 -2.03 0.00 0.00 175.02 174.24 1spy n LYS 86 N 8.66 2.52 -0.03 3.16 4.76 -1.26 -4.35 118.16 131.63 1spy n LYS 86 Ca 0.23 -2.33 -0.16 0.00 -2.87 0.00 0.00 58.31 53.19 1spy n LYS 86 Cb 0.49 -1.52 -0.08 0.00 -1.84 0.00 0.00 35.03 32.07 1spy n LYS 86 CO 0.00 0.00 0.00 0.22 -1.37 0.00 0.00 177.40 176.25 1spy h ASP 87 N 4.27 0.64 -4.68 4.39 1.82 -1.95 -3.49 116.42 117.42 1spy h ASP 87 Ca 0.00 -0.63 0.00 0.00 -0.39 0.00 0.00 57.03 56.01 1spy h ASP 87 Cb 0.95 -0.19 0.00 0.00 0.68 0.00 0.00 39.33 40.77 1spy h ASP 87 CO 0.00 1.16 -0.95 -0.67 -1.61 0.00 0.00 179.24 177.17 1spy n ASP 88 N -4.22 -9.21 0.00 2.28 2.03 -1.26 -5.31 116.55 100.86 1spy n ASP 88 Ca -0.08 1.81 0.00 0.00 0.52 0.00 0.00 54.79 57.04 1spy n ASP 88 Cb 0.59 -5.10 0.00 0.00 -0.72 0.00 0.00 41.12 35.89 1spy n ASP 88 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04