#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 -8.81 0.09 3.17 -0.08 -1.26 -5.04 116.55 104.61 1spy n ASP 2 Ca 0.00 1.28 0.00 0.00 -1.51 0.00 0.00 54.79 54.56 1spy n ASP 2 Cb 0.00 -4.74 0.00 0.00 2.34 0.00 0.00 41.12 38.72 1spy n ASP 2 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1spy n ASP 3 N 1.03 -1.41 0.23 1.67 -0.08 -1.26 -4.88 116.55 111.85 1spy n ASP 3 Ca 0.00 0.33 0.08 0.00 -1.51 0.00 0.00 54.79 53.69 1spy n ASP 3 Cb 0.00 1.57 0.54 0.00 2.34 0.00 0.00 41.12 45.57 1spy n ASP 3 CO 0.00 0.00 0.00 0.16 0.12 0.00 0.00 177.20 177.48 1spy h ILE 4 N 0.00 0.92 0.00 5.18 3.07 -2.04 -2.09 117.51 122.55 1spy h ILE 4 Ca 0.00 -0.84 -0.06 0.00 1.55 0.00 0.00 64.86 65.51 1spy h ILE 4 Cb 0.00 1.49 -0.01 0.00 -0.27 0.00 0.00 36.82 38.03 1spy h ILE 4 CO 0.00 0.22 -0.28 1.88 -1.05 0.00 0.00 178.15 178.92 1spy h TYR 5 N 0.00 0.00 -0.30 0.16 0.05 -2.00 -3.09 116.97 111.79 1spy h TYR 5 Ca -0.00 0.00 0.09 0.00 0.05 0.00 0.00 58.73 58.86 1spy h TYR 5 Cb 0.47 0.00 -0.01 0.00 1.01 0.00 0.00 36.73 38.20 1spy h TYR 5 CO 0.00 0.28 0.33 -0.22 -1.05 0.00 0.00 178.16 177.50 1spy h LYS 6 N 0.00 0.00 0.00 4.88 1.63 -1.71 0.18 116.57 121.55 1spy h LYS 6 Ca -0.00 0.00 -0.17 0.00 -0.85 0.00 0.00 60.65 59.62 1spy h LYS 6 Cb 0.96 0.00 -0.02 0.00 -0.60 0.00 0.00 32.23 32.56 1spy h LYS 6 CO 0.04 0.00 -0.83 0.00 -3.45 0.00 0.00 179.45 175.20 1spy h ALA 7 N 1.62 0.62 -0.70 5.00 0.00 -1.70 -2.91 119.26 121.19 1spy h ALA 7 Ca 0.14 -0.76 0.11 0.00 0.00 0.00 0.00 54.91 54.40 1spy h ALA 7 Cb 0.80 -0.13 -0.08 0.00 0.00 0.00 0.00 17.79 18.38 1spy h ALA 7 CO -0.00 1.04 0.32 0.00 0.00 0.00 0.00 179.25 180.61 1spy h ALA 8 N 1.17 0.96 0.00 0.00 0.00 -0.81 -1.38 119.26 119.20 1spy h ALA 8 Ca -0.01 0.07 -0.16 0.00 0.00 0.00 0.00 54.91 54.82 1spy h ALA 8 Cb 1.48 0.01 -0.02 0.00 0.00 0.00 0.00 17.79 19.25 1spy h ALA 8 CO 0.11 -0.12 -0.83 0.28 0.00 0.00 0.00 179.25 178.69 1spy h VAL 9 N 0.53 1.14 0.00 0.00 2.07 -1.63 -3.22 116.25 115.14 1spy h VAL 9 Ca 0.36 -2.67 0.00 0.00 0.82 0.00 0.00 66.70 65.21 1spy h VAL 9 Cb 0.44 2.54 0.00 0.00 -1.52 0.00 0.00 31.29 32.75 1spy h VAL 9 CO -0.31 0.65 0.01 -0.08 0.02 0.00 0.00 177.57 177.86 1spy h GLU 10 N 0.00 0.00 0.00 1.57 4.57 -1.05 0.55 114.58 120.23 1spy h GLU 10 Ca -0.04 0.00 -0.02 0.00 -1.18 0.00 0.00 59.36 58.12 1spy h GLU 10 Cb 1.58 0.00 -0.00 0.00 -0.16 0.00 0.00 28.75 30.16 1spy h GLU 10 CO 0.09 0.00 -0.52 1.96 -1.18 0.00 0.00 179.01 179.36 1spy h GLN 11 N 0.00 0.00 -6.77 1.92 4.20 -1.51 -3.45 115.11 109.50 1spy h GLN 11 Ca 0.00 0.00 -0.49 0.00 0.06 0.00 0.00 58.65 58.22 1spy h GLN 11 Cb 0.01 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 27.78 1spy h GLN 11 CO 0.00 0.07 0.37 -0.51 -0.67 0.00 0.00 178.83 178.09 1spy s LEU 12 N -5.89 4.61 0.00 1.46 1.43 0.18 -5.06 118.68 115.42 1spy s LEU 12 Ca 0.03 1.98 0.01 0.00 -1.03 0.00 0.00 54.13 55.13 1spy s LEU 12 Cb 0.07 -3.64 0.10 0.00 0.03 0.00 0.00 46.19 42.75 1spy s LEU 12 CO 0.73 0.10 0.68 0.35 0.23 0.00 0.00 176.35 178.45 1spy n THR 13 N 1.38 0.00 0.13 5.49 -2.24 -1.26 -4.90 114.28 112.88 1spy n THR 13 Ca -0.02 -1.17 -0.02 0.00 -2.27 0.00 0.00 64.05 60.58 1spy n THR 13 Cb 0.47 -0.96 0.18 0.00 -2.10 0.00 0.00 70.33 67.92 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 0.07 0.05 -0.78 4.81 -1.99 -2.40 114.58 114.34 1spy h GLU 14 Ca -0.23 -0.05 -0.23 0.00 -0.13 0.00 0.00 59.36 58.72 1spy h GLU 14 Cb 0.87 0.01 -0.01 0.00 0.63 0.00 0.00 28.75 30.25 1spy h GLU 14 CO 0.26 0.64 -1.05 0.93 -0.73 0.00 0.00 179.01 179.05 1spy h GLU 15 N 0.05 0.21 -0.21 1.92 5.08 -2.02 -3.28 114.58 116.33 1spy h GLU 15 Ca -0.01 -0.29 -0.16 0.00 -1.00 0.00 0.00 59.36 57.90 1spy h GLU 15 Cb 1.05 0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.40 1spy h GLU 15 CO 0.08 1.08 -0.51 1.96 -1.00 0.00 0.00 179.01 180.62 1spy h GLN 16 N 0.09 0.72 -0.74 2.33 4.20 -1.92 -3.08 115.11 116.72 1spy h GLN 16 Ca -0.08 -0.49 0.15 0.00 0.06 0.00 0.00 58.65 58.29 1spy h GLN 16 Cb 1.74 0.07 -0.05 0.00 0.30 0.00 0.00 27.48 29.55 1spy h GLN 16 CO 0.16 1.11 0.50 0.87 -0.67 0.00 0.00 178.83 180.80 1spy h LYS 17 N 0.44 0.38 -0.79 1.46 6.56 -1.51 0.04 116.57 123.15 1spy h LYS 17 Ca -0.00 -0.02 0.08 0.00 -1.06 0.00 0.00 60.65 59.65 1spy h LYS 17 Cb 1.12 -0.09 -0.05 0.00 -0.57 0.00 0.00 32.23 32.64 1spy h LYS 17 CO 0.11 0.25 0.51 -0.91 -2.06 0.00 0.00 179.45 177.36 1spy h ASN 18 N 0.39 0.69 -0.53 0.86 2.35 -1.59 -1.74 115.58 116.00 1spy h ASN 18 Ca 0.36 0.01 0.05 0.00 -0.55 0.00 0.00 56.30 56.17 1spy h ASN 18 Cb 0.86 -0.13 -0.05 0.00 0.05 0.00 0.00 38.32 39.05 1spy h ASN 18 CO -0.11 0.42 0.27 -0.33 -1.65 0.00 0.00 177.43 176.04 1spy h GLU 19 N 0.77 0.51 -0.56 0.81 5.08 -1.10 -1.91 114.58 118.18 1spy h GLU 19 Ca 0.35 -0.03 -0.11 0.00 -1.00 0.00 0.00 59.36 58.57 1spy h GLU 19 Cb 0.37 -0.12 -0.02 0.00 0.50 0.00 0.00 28.75 29.48 1spy h GLU 19 CO -0.13 0.34 -0.08 0.74 -1.00 0.00 0.00 179.01 178.88 1spy h PHE 20 N 0.53 1.16 -0.75 4.33 0.04 -1.41 -2.79 116.94 118.04 1spy h PHE 20 Ca 0.24 -0.23 0.04 0.00 2.80 0.00 0.00 57.97 60.82 1spy h PHE 20 Cb 0.15 -0.29 -0.04 0.00 2.20 0.00 0.00 35.95 37.96 1spy h PHE 20 CO -0.10 1.05 0.49 -0.22 -0.60 0.00 0.00 178.31 178.93 1spy h LYS 21 N 0.92 0.86 0.00 1.51 3.64 -0.89 2.06 116.57 124.67 1spy h LYS 21 Ca 0.15 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.47 1spy h LYS 21 Cb 0.65 -0.19 -0.00 0.00 -0.41 0.00 0.00 32.23 32.27 1spy h LYS 21 CO 0.04 0.57 -0.03 0.00 -2.27 0.00 0.00 179.45 177.76 1spy h ALA 22 N 1.57 0.99 0.00 5.00 0.00 -1.14 -2.76 119.26 122.92 1spy h ALA 22 Ca 0.30 -0.03 -0.35 0.00 0.00 0.00 0.00 54.91 54.84 1spy h ALA 22 Cb 0.08 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.81 1spy h ALA 22 CO -0.09 0.04 -2.18 0.00 0.00 0.00 0.00 179.25 177.02 1spy n ALA 23 N -2.11 1.62 -0.21 0.00 0.00 -0.21 -4.30 120.51 115.30 1spy n ALA 23 Ca 0.02 -0.85 -0.04 0.00 0.00 0.00 0.00 53.44 52.57 1spy n ALA 23 Cb 0.42 0.19 0.06 0.00 0.00 0.00 0.00 19.45 20.12 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 -0.61 0.67 0.00 0.00 3.04 0.31 0.77 116.94 121.11 1spy h PHE 24 Ca -0.52 0.02 0.00 0.00 3.98 0.00 0.00 57.97 61.45 1spy h PHE 24 Cb 1.51 -0.21 0.00 0.00 2.56 0.00 0.00 35.95 39.81 1spy h PHE 24 CO -0.05 0.37 0.00 -3.47 -2.02 0.00 0.00 178.31 173.14 1spy n ASP 25 N -4.76 0.00 0.08 0.41 2.03 -1.04 -2.07 116.55 111.20 1spy n ASP 25 Ca 0.06 0.35 0.11 0.00 0.52 0.00 0.00 54.79 55.83 1spy n ASP 25 Cb 0.10 -0.40 0.44 0.00 -0.72 0.00 0.00 41.12 40.54 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 -1.40 0.77 -2.71 5.18 2.08 0.26 -3.69 119.36 119.86 1spy n ILE 26 Ca 0.03 0.14 -0.10 0.00 0.56 0.00 0.00 62.75 63.38 1spy n ILE 26 Cb 0.08 -0.97 0.03 0.00 -0.75 0.00 0.00 39.64 38.02 1spy n ILE 26 CO 0.00 0.00 0.00 0.49 0.56 0.00 0.00 176.55 177.60 1spy n PHE 27 N -1.98 0.83 -1.21 1.39 3.72 -0.88 -4.87 117.46 114.46 1spy n PHE 27 Ca 0.03 -2.82 0.01 0.00 -0.05 0.00 0.00 57.45 54.63 1spy n PHE 27 Cb 0.25 -0.25 0.23 0.00 -0.94 0.00 0.00 39.48 38.77 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 -0.06 2.45 -1.62 -4.37 0.31 -1.24 -4.00 118.33 109.80 1spy n VAL 28 Ca 0.10 -2.26 -0.15 0.00 -0.01 0.00 0.00 64.34 62.02 1spy n VAL 28 Cb 0.81 -0.30 -0.09 0.00 -0.91 0.00 0.00 33.84 33.35 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 -3.04 2.66 0.00 7.52 0.05 -1.26 -4.59 118.68 120.02 1spy s LEU 29 Ca 0.44 -0.46 0.00 0.00 0.05 0.00 0.00 54.13 54.16 1spy s LEU 29 Cb 0.38 -2.57 0.00 0.00 -2.05 0.00 0.00 46.19 41.94 1spy s LEU 29 CO 0.05 -4.22 0.00 0.61 -0.55 0.00 0.00 176.35 172.24 1spy n GLY 30 N 6.51 0.40 3.01 -3.48 0.00 -1.26 -5.03 105.19 105.34 1spy n GLY 30 Ca 0.44 -1.77 -0.07 0.00 0.00 0.00 0.00 46.02 44.62 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 0.24 -2.75 0.00 4.61 0.00 -1.26 -3.50 120.51 117.85 1spy n ALA 31 Ca 0.00 0.56 0.00 0.00 0.00 0.00 0.00 53.44 54.00 1spy n ALA 31 Cb 0.00 -2.59 0.00 0.00 0.00 0.00 0.00 19.45 16.86 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 -1.04 0.00 0.00 0.00 1.02 -1.26 -3.18 120.64 116.18 1spy n GLU 32 Ca 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.18 1spy n GLU 32 Cb 0.50 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.92 1spy n GLU 32 CO 0.00 0.00 0.00 -0.40 1.18 0.00 0.00 177.13 177.91 1spy n ASP 33 N 0.59 0.00 -2.77 1.62 5.68 -1.23 -5.01 116.55 115.43 1spy n ASP 33 Ca 0.00 0.00 -0.13 0.00 -0.50 0.00 0.00 54.79 54.16 1spy n ASP 33 Cb 0.00 0.00 0.01 0.00 -1.14 0.00 0.00 41.12 39.99 1spy n ASP 33 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1spy n GLY 34 N 0.00 2.38 3.10 6.12 0.00 -1.21 -4.85 105.19 110.74 1spy n GLY 34 Ca 0.00 -1.52 -0.11 0.00 0.00 0.00 0.00 46.02 44.40 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 -2.73 2.96 -0.13 0.00 -4.36 -0.30 -4.27 121.20 112.37 1spy s ILE 36 Ca 0.01 -1.65 -0.24 0.00 -0.26 0.00 0.00 60.65 58.51 1spy s ILE 36 Cb -0.01 -2.99 -0.02 0.00 1.25 0.00 0.00 42.46 40.68 1spy s ILE 36 CO -0.04 -0.15 0.77 -0.44 0.24 0.00 0.00 174.94 175.32 1spy s SER 37 N -3.88 6.94 0.62 4.36 0.01 -1.26 -2.04 113.70 118.46 1spy s SER 37 Ca 0.39 1.15 0.24 0.00 1.31 0.00 0.00 55.95 59.04 1spy s SER 37 Cb -0.02 -2.43 1.10 0.00 0.21 0.00 0.00 66.02 64.88 1spy s SER 37 CO 0.23 -0.28 1.57 0.71 0.41 0.00 0.00 173.24 175.88 1spy h THR 38 N 5.04 0.12 0.00 1.44 1.35 -1.41 1.59 112.91 121.04 1spy h THR 38 Ca -0.34 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.52 1spy h THR 38 Cb 1.16 0.33 0.00 0.00 -1.73 0.00 0.00 68.15 67.91 1spy h THR 38 CO 0.80 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 176.36 1spy n LYS 39 N -3.23 0.54 -0.02 4.72 5.02 -1.26 -3.34 118.16 120.58 1spy n LYS 39 Ca 0.10 0.03 -0.01 0.00 -2.02 0.00 0.00 58.31 56.41 1spy n LYS 39 Cb 0.96 -1.50 -0.04 0.00 -0.02 0.00 0.00 35.03 34.42 1spy n LYS 39 CO 0.00 0.00 0.00 -0.85 -0.52 0.00 0.00 177.40 176.03 1spy n GLU 40 N -1.17 2.43 -0.50 1.97 -0.00 0.54 -4.60 120.64 119.31 1spy n GLU 40 Ca 0.15 -0.01 0.41 0.00 -0.00 0.00 0.00 57.16 57.70 1spy n GLU 40 Cb 0.15 -1.14 0.71 0.00 -0.00 0.00 0.00 31.44 31.16 1spy n GLU 40 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 177.13 178.38 1spy h LEU 41 N 0.00 0.16 -0.33 -1.84 6.46 -1.50 0.28 115.31 118.53 1spy h LEU 41 Ca -0.11 0.09 0.07 0.00 -0.12 0.00 0.00 57.88 57.81 1spy h LEU 41 Cb 1.07 0.08 -0.08 0.00 -0.73 0.00 0.00 40.66 41.00 1spy h LEU 41 CO 0.01 -0.11 -0.29 1.23 -0.62 0.00 0.00 178.44 178.66 1spy h GLY 42 N 0.06 -0.20 2.00 3.75 0.00 -1.81 0.67 103.07 107.54 1spy h GLY 42 Ca 0.83 0.36 -0.03 0.00 0.00 0.00 0.00 47.33 48.48 1spy h GLY 42 CO -0.27 -0.21 -0.16 0.50 0.00 0.00 0.00 176.54 176.40 1spy h LYS 43 N -0.25 0.00 -0.01 4.80 6.56 -0.77 -2.40 116.57 124.50 1spy h LYS 43 Ca 0.16 0.00 -0.22 0.00 -1.06 0.00 0.00 60.65 59.53 1spy h LYS 43 Cb 0.51 0.00 0.00 0.00 -0.57 0.00 0.00 32.23 32.17 1spy h LYS 43 CO -0.47 0.16 -0.93 0.28 -2.06 0.00 0.00 179.45 176.43 1spy h VAL 44 N 0.00 1.39 -0.15 0.50 2.07 -0.06 -2.42 116.25 117.58 1spy h VAL 44 Ca -0.00 -2.41 -0.03 0.00 0.82 0.00 0.00 66.70 65.08 1spy h VAL 44 Cb 0.37 2.39 -0.01 0.00 -1.52 0.00 0.00 31.29 32.52 1spy h VAL 44 CO 0.02 0.72 -0.01 0.24 0.02 0.00 0.00 177.57 178.56 1spy h MET 45 N 0.25 0.26 0.00 1.57 2.86 0.60 -2.83 114.93 117.64 1spy h MET 45 Ca -0.08 -0.09 -0.05 0.00 -2.06 0.00 0.00 59.70 57.43 1spy h MET 45 Cb 1.56 -0.02 -0.01 0.00 0.06 0.00 0.00 31.60 33.19 1spy h MET 45 CO 0.16 0.51 -0.22 0.07 1.06 0.00 0.00 176.91 178.48 1spy h ARG 46 N -0.01 0.00 -0.53 1.72 0.11 0.72 -2.58 114.38 113.80 1spy h ARG 46 Ca 0.04 0.00 0.14 0.00 0.10 0.00 0.00 59.98 60.26 1spy h ARG 46 Cb 0.39 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 31.45 1spy h ARG 46 CO 0.01 0.22 0.38 0.52 0.10 0.00 0.00 179.97 181.20 1spy h MET 47 N 0.00 0.07 0.00 0.08 2.86 -1.16 -1.01 114.93 115.77 1spy h MET 47 Ca -0.00 -0.00 -0.02 0.00 -2.06 0.00 0.00 59.70 57.61 1spy h MET 47 Cb 0.56 -0.02 -0.00 0.00 0.06 0.00 0.00 31.60 32.20 1spy h MET 47 CO 0.03 0.05 -1.88 1.28 1.06 0.00 0.00 176.91 177.45 1spy n LEU 48 N -4.40 0.13 0.00 1.22 4.32 -1.02 -4.99 117.00 112.25 1spy n LEU 48 Ca 0.10 0.05 0.00 0.00 -0.02 0.00 0.00 56.01 56.14 1spy n LEU 48 Cb 0.56 0.02 0.00 0.00 -1.62 0.00 0.00 43.42 42.38 1spy n LEU 48 CO 0.36 0.01 0.00 0.61 -1.22 0.00 0.00 177.39 177.15 1spy n GLY 49 N 1.28 3.58 3.68 -0.72 0.00 -0.38 -5.10 105.19 107.52 1spy n GLY 49 Ca -0.05 -0.54 -0.42 0.00 0.00 0.00 0.00 46.02 45.01 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 4.14 -0.64 1.61 1.11 -1.00 -4.70 119.66 120.18 1spy s GLN 50 Ca 0.00 2.62 0.06 0.00 0.01 0.00 0.00 55.36 58.04 1spy s GLN 50 Cb 0.00 -3.86 0.27 0.00 -1.01 0.00 0.00 33.01 28.41 1spy s GLN 50 CO 0.00 -0.90 0.80 0.09 0.01 0.00 0.00 175.29 175.29 1spy n ASN 51 N 6.55 3.97 -3.92 5.90 3.02 -1.26 0.81 115.26 130.32 1spy n ASN 51 Ca 0.19 -3.49 -0.30 0.00 -0.03 0.00 0.00 54.58 50.94 1spy n ASN 51 Cb 0.39 -0.66 0.22 0.00 -0.61 0.00 0.00 39.78 39.12 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 -2.68 -0.57 0.19 3.52 0.04 -1.26 -5.00 135.00 129.24 1spy s PRO 52 Ca 0.41 -0.19 0.05 0.00 0.04 0.00 0.00 61.00 61.31 1spy s PRO 52 Cb 0.17 -1.68 -0.04 0.00 0.04 0.00 0.00 34.50 32.99 1spy s PRO 52 CO -0.03 -3.25 0.24 0.95 0.04 0.00 0.00 177.00 174.94 1spy s THR 53 N -3.32 4.89 -0.30 1.26 -4.23 -1.26 -4.99 115.64 107.68 1spy s THR 53 Ca 0.72 -1.00 0.28 0.00 -1.18 0.00 0.00 61.69 60.51 1spy s THR 53 Cb -0.08 -3.56 0.33 0.00 1.34 0.00 0.00 72.50 70.53 1spy s THR 53 CO 0.55 -0.19 1.80 1.55 -0.54 0.00 0.00 174.62 177.79 1spy h PRO 54 N 1.92 0.00 0.15 3.99 0.13 -1.98 -2.01 132.00 134.20 1spy h PRO 54 Ca -0.49 0.00 -0.26 0.00 -0.87 0.00 0.00 66.00 64.38 1spy h PRO 54 Cb 1.21 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.35 1spy h PRO 54 CO 0.64 0.00 -1.27 1.49 -0.23 0.00 0.00 178.00 178.63 1spy h GLU 55 N 0.00 0.31 0.02 0.86 4.81 -2.01 -3.35 114.58 115.21 1spy h GLU 55 Ca 0.00 -0.54 -0.21 0.00 -0.13 0.00 0.00 59.36 58.49 1spy h GLU 55 Cb 0.61 0.20 -0.01 0.00 0.63 0.00 0.00 28.75 30.18 1spy h GLU 55 CO 0.00 1.26 -0.93 0.93 -0.73 0.00 0.00 179.01 179.54 1spy h GLU 56 N -0.23 0.21 0.00 1.92 5.08 -1.97 -3.09 114.58 116.50 1spy h GLU 56 Ca -0.25 -0.25 0.00 0.00 -1.00 0.00 0.00 59.36 57.86 1spy h GLU 56 Cb 1.81 0.08 0.00 0.00 0.50 0.00 0.00 28.75 31.13 1spy h GLU 56 CO 0.13 1.00 0.14 1.25 -1.00 0.00 0.00 179.01 180.52 1spy h LEU 57 N 0.11 0.00 -0.61 1.33 5.85 -1.50 0.13 115.31 120.62 1spy h LEU 57 Ca -0.05 0.00 -0.10 0.00 0.84 0.00 0.00 57.88 58.57 1spy h LEU 57 Cb 1.57 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 42.59 1spy h LEU 57 CO 0.14 0.00 -0.46 -0.61 -0.34 0.00 0.00 178.44 177.18 1spy h GLN 58 N 0.00 0.00 0.00 1.25 5.75 -1.67 -2.74 115.11 117.70 1spy h GLN 58 Ca 0.00 0.00 -0.03 0.00 -0.15 0.00 0.00 58.65 58.47 1spy h GLN 58 Cb 0.28 0.00 -0.00 0.00 1.07 0.00 0.00 27.48 28.83 1spy h GLN 58 CO 0.00 0.46 -0.16 1.49 -2.65 0.00 0.00 178.83 177.97 1spy h GLU 59 N 0.00 0.00 0.09 1.69 4.22 -0.91 -2.51 114.58 117.16 1spy h GLU 59 Ca -0.00 0.00 -0.34 0.00 0.08 0.00 0.00 59.36 59.10 1spy h GLU 59 Cb 1.10 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.32 1spy h GLU 59 CO 0.06 0.16 -1.86 -0.12 -2.18 0.00 0.00 179.01 175.07 1spy n MET 60 N -3.39 0.71 -0.24 1.92 1.56 -1.13 -3.70 117.12 112.85 1spy n MET 60 Ca -0.00 0.33 -0.05 0.00 -0.27 0.00 0.00 57.70 57.70 1spy n MET 60 Cb 0.36 -1.71 0.05 0.00 2.15 0.00 0.00 33.22 34.07 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 -0.18 1.19 0.00 1.12 2.04 -1.47 1.45 117.51 121.66 1spy h ILE 61 Ca -0.42 -0.38 0.00 0.00 1.00 0.00 0.00 64.86 65.06 1spy h ILE 61 Cb 1.87 0.22 0.00 0.00 -0.74 0.00 0.00 36.82 38.16 1spy h ILE 61 CO 0.01 0.19 0.00 -0.67 0.00 0.00 0.00 178.15 177.68 1spy n ASP 62 N -4.58 0.00 0.00 1.72 -0.08 -0.95 -0.58 116.55 112.08 1spy n ASP 62 Ca 0.06 -0.07 0.00 0.00 -1.51 0.00 0.00 54.79 53.27 1spy n ASP 62 Cb 0.04 -0.25 0.00 0.00 2.34 0.00 0.00 41.12 43.24 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 -1.25 2.41 0.00 -0.67 -0.58 -0.22 -4.80 120.64 115.52 1spy n GLU 63 Ca 0.10 -0.19 0.00 0.00 -0.42 0.00 0.00 57.16 56.65 1spy n GLU 63 Cb 0.15 -0.63 0.00 0.00 -0.57 0.00 0.00 31.44 30.39 1spy n GLU 63 CO 0.00 0.00 0.00 1.55 -0.48 0.00 0.00 177.13 178.20 1spy n VAL 64 N -0.40 0.00 -2.98 2.62 3.14 0.48 -4.90 118.33 116.29 1spy n VAL 64 Ca 0.00 0.00 -0.44 0.00 -2.96 0.00 0.00 64.34 60.94 1spy n VAL 64 Cb 0.03 -0.60 -0.01 0.00 -1.06 0.00 0.00 33.84 32.20 1spy n VAL 64 CO 0.00 0.00 0.00 -1.81 -6.46 0.00 0.00 176.83 168.56 1spy s ASP 65 N -3.25 6.83 0.17 6.55 1.01 0.25 -4.84 116.67 123.39 1spy s ASP 65 Ca 0.00 -2.51 -0.10 0.00 0.71 0.00 0.00 52.55 50.65 1spy s ASP 65 Cb 0.00 -2.38 0.07 0.00 1.01 0.00 0.00 42.92 41.62 1spy s ASP 65 CO 0.00 -0.87 1.66 -0.33 0.21 0.00 0.00 175.17 175.84 1spy h GLU 66 N 8.05 0.99 -0.07 8.23 4.39 -1.91 -3.23 114.58 131.03 1spy h GLU 66 Ca 0.21 -0.27 0.00 0.00 0.34 0.00 0.00 59.36 59.64 1spy h GLU 66 Cb 0.96 -0.11 0.00 0.00 -0.10 0.00 0.00 28.75 29.50 1spy h GLU 66 CO 1.12 0.94 0.00 -3.47 -1.16 0.00 0.00 179.01 176.44 1spy n ASP 67 N -4.30 2.11 -0.18 1.42 2.03 -1.26 -4.67 116.55 111.71 1spy n ASP 67 Ca 0.03 -1.90 0.18 0.00 0.52 0.00 0.00 54.79 53.62 1spy n ASP 67 Cb 0.28 -0.05 0.54 0.00 -0.72 0.00 0.00 41.12 41.17 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 0.49 0.65 -6.27 0.27 0.00 -1.72 -3.45 103.07 93.05 1spy h GLY 68 Ca 0.00 -0.15 -0.47 0.00 0.00 0.00 0.00 47.33 46.71 1spy h GLY 68 CO 0.00 0.03 -0.77 1.44 0.00 0.00 0.00 176.54 177.23 1spy n SER 69 N -4.47 -4.07 0.00 0.19 7.64 -1.26 0.12 113.62 111.77 1spy n SER 69 Ca 0.16 -0.79 0.00 0.00 1.01 0.00 0.00 58.87 59.25 1spy n SER 69 Cb 0.63 -3.91 0.00 0.00 -1.01 0.00 0.00 64.21 59.93 1spy n SER 69 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1spy n GLY 70 N -1.68 0.66 2.98 0.23 0.00 -1.26 -5.01 105.19 101.10 1spy n GLY 70 Ca -0.03 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.87 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 -2.40 -0.01 0.17 2.61 -4.23 0.12 -0.99 115.64 110.90 1spy s THR 71 Ca 0.00 0.04 0.07 0.00 -1.18 0.00 0.00 61.69 60.62 1spy s THR 71 Cb 0.00 -0.19 -0.04 0.00 1.34 0.00 0.00 72.50 73.61 1spy s THR 71 CO 0.00 0.02 0.02 0.68 -0.54 0.00 0.00 174.62 174.80 1spy s VAL 72 N 0.30 3.86 0.51 2.29 -7.23 -0.86 -4.17 120.40 115.10 1spy s VAL 72 Ca -0.02 -1.34 0.03 0.00 -1.81 0.00 0.00 61.98 58.84 1spy s VAL 72 Cb -0.03 -2.94 0.03 0.00 0.56 0.00 0.00 36.38 33.99 1spy s VAL 72 CO -0.01 -0.09 0.23 -0.90 -0.31 0.00 0.00 175.10 174.01 1spy n ASP 73 N -0.11 2.97 0.15 4.85 5.75 -1.26 -1.15 116.55 127.75 1spy n ASP 73 Ca -0.09 -2.95 0.10 0.00 -0.01 0.00 0.00 54.79 51.83 1spy n ASP 73 Cb 0.55 0.12 0.55 0.00 -1.03 0.00 0.00 41.12 41.31 1spy n ASP 73 CO 0.00 0.00 0.00 0.33 -0.11 0.00 0.00 177.20 177.42 1spy n PHE 74 N -1.52 0.69 -0.02 2.11 -0.00 -1.26 -0.89 117.46 116.58 1spy n PHE 74 Ca -0.10 0.35 -0.19 0.00 -0.00 0.00 0.00 57.45 57.51 1spy n PHE 74 Cb 0.61 -1.07 -0.13 0.00 -0.00 0.00 0.00 39.48 38.89 1spy n PHE 74 CO 0.00 0.00 0.00 0.22 -0.00 0.00 0.00 176.76 176.98 1spy h ASP 75 N 0.00 0.25 0.03 -2.13 1.82 -1.94 -3.27 116.42 111.18 1spy h ASP 75 Ca 0.00 -0.86 -0.00 0.00 -0.39 0.00 0.00 57.03 55.78 1spy h ASP 75 Cb 0.02 -0.08 0.00 0.00 0.68 0.00 0.00 39.33 39.95 1spy h ASP 75 CO 0.00 1.39 -0.01 -0.33 -1.61 0.00 0.00 179.24 178.68 1spy h GLU 76 N -0.60 -0.04 -0.72 0.28 4.39 -1.77 -3.19 114.58 112.93 1spy h GLU 76 Ca -0.20 0.00 0.10 0.00 0.34 0.00 0.00 59.36 59.61 1spy h GLU 76 Cb 1.47 0.01 -0.12 0.00 -0.10 0.00 0.00 28.75 30.01 1spy h GLU 76 CO 0.02 0.65 -0.44 0.35 -1.16 0.00 0.00 179.01 178.43 1spy h PHE 77 N -0.91 -1.30 -0.73 4.33 3.57 -1.22 0.35 116.94 121.04 1spy h PHE 77 Ca -0.00 0.09 0.14 0.00 3.53 0.00 0.00 57.97 61.73 1spy h PHE 77 Cb 0.71 0.67 -0.10 0.00 2.79 0.00 0.00 35.95 40.02 1spy h PHE 77 CO 0.18 -0.41 0.26 -0.07 -2.23 0.00 0.00 178.31 176.04 1spy h LEU 78 N -0.15 0.20 -1.33 0.59 3.38 -1.68 0.19 115.31 116.51 1spy h LEU 78 Ca 0.21 0.12 -0.05 0.00 0.09 0.00 0.00 57.88 58.25 1spy h LEU 78 Cb 0.55 0.11 -0.01 0.00 0.09 0.00 0.00 40.66 41.40 1spy h LEU 78 CO -0.78 0.07 -0.07 0.58 0.09 0.00 0.00 178.44 178.32 1spy h VAL 79 N 0.39 1.18 -0.01 1.22 2.07 -0.41 -1.43 116.25 119.26 1spy h VAL 79 Ca 0.40 -0.78 -0.17 0.00 0.82 0.00 0.00 66.70 66.97 1spy h VAL 79 Cb 0.62 1.09 -0.02 0.00 -1.52 0.00 0.00 31.29 31.46 1spy h VAL 79 CO -0.42 0.25 -0.77 0.24 0.02 0.00 0.00 177.57 176.89 1spy h MET 80 N 0.34 0.09 0.03 1.57 2.86 0.16 -2.82 114.93 117.16 1spy h MET 80 Ca 0.07 -0.09 -0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1spy h MET 80 Cb 0.35 0.02 0.00 0.00 0.06 0.00 0.00 31.60 32.04 1spy h MET 80 CO 0.02 0.82 -0.02 0.52 1.06 0.00 0.00 176.91 179.31 1spy h MET 81 N 0.06 -0.04 0.00 1.72 2.07 -0.52 -3.02 114.93 115.19 1spy h MET 81 Ca -0.02 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.61 1spy h MET 81 Cb 1.36 0.01 0.00 0.00 -1.87 0.00 0.00 31.60 31.10 1spy h MET 81 CO 0.11 0.64 0.00 -0.39 1.07 0.00 0.00 176.91 178.34 1spy h VAL 82 N -0.83 0.00 0.21 -2.22 -1.51 -1.37 0.63 116.25 111.16 1spy h VAL 82 Ca -0.00 -0.07 -0.33 0.00 -1.23 0.00 0.00 66.70 65.07 1spy h VAL 82 Cb 0.70 0.91 0.04 0.00 -2.13 0.00 0.00 31.29 30.81 1spy h VAL 82 CO 0.01 0.00 -1.40 -0.09 -1.23 0.00 0.00 177.57 174.86 1spy h ARG 83 N 0.00 0.58 -0.27 5.19 9.65 -1.48 -3.32 114.38 124.74 1spy h ARG 83 Ca 0.00 -0.90 0.00 0.00 -1.10 0.00 0.00 59.98 57.98 1spy h ARG 83 Cb 0.08 0.32 0.00 0.00 -1.39 0.00 0.00 29.97 28.98 1spy h ARG 83 CO 0.00 1.43 0.00 0.00 2.80 0.00 0.00 179.97 184.20 1spy h MET 85 N 3.58 -0.22 -4.71 0.00 2.86 0.15 -3.34 114.93 113.26 1spy h MET 85 Ca 0.00 0.01 -0.69 0.00 -2.06 0.00 0.00 59.70 56.96 1spy h MET 85 Cb 0.83 0.05 -0.31 0.00 0.06 0.00 0.00 31.60 32.23 1spy h MET 85 CO 0.00 -0.14 -0.65 0.21 1.06 0.00 0.00 176.91 177.39 1spy s LYS 86 N -5.99 2.51 -1.07 1.72 2.20 -1.26 -5.02 119.74 112.83 1spy s LYS 86 Ca -0.15 -1.25 -0.06 0.00 -0.36 0.00 0.00 55.97 54.16 1spy s LYS 86 Cb 0.14 -3.34 0.29 0.00 -1.51 0.00 0.00 37.83 33.41 1spy s LYS 86 CO 0.68 -0.66 1.26 -0.25 -0.36 0.00 0.00 175.35 176.02 1spy n ASP 87 N 4.72 5.82 0.00 1.43 9.92 -1.26 -4.44 116.55 132.75 1spy n ASP 87 Ca -0.12 -3.24 0.00 0.00 -0.53 0.00 0.00 54.79 50.89 1spy n ASP 87 Cb 0.44 -1.28 0.00 0.00 -0.64 0.00 0.00 41.12 39.64 1spy n ASP 87 CO 0.00 0.00 0.00 -0.67 0.13 0.00 0.00 177.20 176.66 1spy n ASP 88 N 1.93 0.00 0.00 -2.24 2.03 -1.26 -5.23 116.55 111.77 1spy n ASP 88 Ca 0.25 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.56 1spy n ASP 88 Cb 0.36 0.04 0.00 0.00 -0.72 0.00 0.00 41.12 40.80 1spy n ASP 88 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04