#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 1.42 -1.64 6.12 5.75 -1.26 -5.09 116.55 121.86 1spy n ASP 2 Ca 0.00 -1.21 0.00 0.00 -0.01 0.00 0.00 54.79 53.57 1spy n ASP 2 Cb 0.00 0.73 0.00 0.00 -1.03 0.00 0.00 41.12 40.82 1spy n ASP 2 CO 0.00 0.00 0.00 0.47 -0.11 0.00 0.00 177.20 177.56 1spy n ASP 3 N -0.73 -8.77 0.00 -1.12 8.00 -1.26 -4.91 116.55 107.76 1spy n ASP 3 Ca 0.06 1.78 0.00 0.00 0.71 0.00 0.00 54.79 57.34 1spy n ASP 3 Cb 0.37 -5.25 0.00 0.00 -0.02 0.00 0.00 41.12 36.22 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 -2.22 0.00 0.28 0.53 -5.35 -1.26 -4.63 119.36 106.71 1spy n ILE 4 Ca 0.00 0.00 0.16 0.00 -0.27 0.00 0.00 62.75 62.64 1spy n ILE 4 Cb 0.37 -0.95 0.75 0.00 -1.74 0.00 0.00 39.64 38.08 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 -0.87 4.28 0.05 -2.03 -2.80 116.97 115.59 1spy h TYR 5 Ca 0.00 0.00 0.21 0.00 0.05 0.00 0.00 58.73 58.99 1spy h TYR 5 Cb 0.97 0.00 -0.06 0.00 1.01 0.00 0.00 36.73 38.66 1spy h TYR 5 CO 0.00 0.07 0.59 0.87 -1.05 0.00 0.00 178.16 178.64 1spy h LYS 6 N 0.00 0.26 0.00 4.88 1.79 -1.91 0.44 116.57 122.03 1spy h LYS 6 Ca -0.00 -0.02 -0.06 0.00 -2.18 0.00 0.00 60.65 58.39 1spy h LYS 6 Cb 0.42 -0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 31.00 1spy h LYS 6 CO 0.01 0.17 -0.30 0.00 -1.08 0.00 0.00 179.45 178.26 1spy h ALA 7 N 1.61 1.27 -0.62 3.86 0.00 -1.83 -3.01 119.26 120.54 1spy h ALA 7 Ca 0.44 -0.27 0.12 0.00 0.00 0.00 0.00 54.91 55.20 1spy h ALA 7 Cb 1.30 -0.05 -0.09 0.00 0.00 0.00 0.00 17.79 18.95 1spy h ALA 7 CO -0.12 0.37 0.13 0.00 0.00 0.00 0.00 179.25 179.63 1spy h ALA 8 N 1.70 0.74 -0.01 0.00 0.00 -0.29 -0.69 119.26 120.70 1spy h ALA 8 Ca -0.00 0.14 -0.19 0.00 0.00 0.00 0.00 54.91 54.86 1spy h ALA 8 Cb 0.62 0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.58 1spy h ALA 8 CO 0.04 -0.31 -0.82 0.28 0.00 0.00 0.00 179.25 178.44 1spy h VAL 9 N 0.26 1.47 -0.02 0.00 2.07 -1.63 -3.04 116.25 115.35 1spy h VAL 9 Ca 0.33 -2.47 0.01 0.00 0.82 0.00 0.00 66.70 65.38 1spy h VAL 9 Cb 0.50 2.36 -0.00 0.00 -1.52 0.00 0.00 31.29 32.63 1spy h VAL 9 CO -0.42 0.72 0.14 -0.08 0.02 0.00 0.00 177.57 177.95 1spy h GLU 10 N 0.13 0.00 0.19 1.57 4.57 -1.04 -1.52 114.58 118.47 1spy h GLU 10 Ca -0.04 0.00 -0.30 0.00 -1.18 0.00 0.00 59.36 57.84 1spy h GLU 10 Cb 1.42 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 30.02 1spy h GLU 10 CO 0.12 0.00 -1.44 1.96 -1.18 0.00 0.00 179.01 178.47 1spy h GLN 11 N 0.00 0.40 -6.57 1.92 7.50 -1.33 -3.45 115.11 113.58 1spy h GLN 11 Ca 0.01 -0.68 -0.54 0.00 0.50 0.00 0.00 58.65 57.94 1spy h GLN 11 Cb 0.29 0.25 0.05 0.00 0.05 0.00 0.00 27.48 28.12 1spy h GLN 11 CO -0.00 1.33 1.02 1.28 -1.50 0.00 0.00 178.83 180.95 1spy n LEU 12 N -3.79 3.86 0.00 1.46 4.77 -0.58 -4.98 117.00 117.74 1spy n LEU 12 Ca -0.20 1.04 -0.17 0.00 -0.03 0.00 0.00 56.01 56.64 1spy n LEU 12 Cb 1.01 -1.53 0.12 0.00 -2.33 0.00 0.00 43.42 40.68 1spy n LEU 12 CO 0.52 0.10 0.50 0.35 -1.33 0.00 0.00 177.39 177.53 1spy n THR 13 N 4.18 0.00 -0.00 -5.08 -2.24 -1.26 -4.79 114.28 105.08 1spy n THR 13 Ca 0.17 -0.68 -0.13 0.00 -2.27 0.00 0.00 64.05 61.14 1spy n THR 13 Cb 0.35 -1.57 -0.10 0.00 -2.10 0.00 0.00 70.33 66.91 1spy n THR 13 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 1spy h GLU 14 N 0.00 -0.01 -0.53 -0.78 5.08 -1.98 -1.83 114.58 114.53 1spy h GLU 14 Ca -0.25 0.00 0.15 0.00 -1.00 0.00 0.00 59.36 58.26 1spy h GLU 14 Cb 0.74 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 29.97 1spy h GLU 14 CO 0.19 0.43 0.42 0.93 -1.00 0.00 0.00 179.01 179.98 1spy h GLU 15 N -0.46 0.00 0.00 2.33 5.08 -2.01 -2.00 114.58 117.52 1spy h GLU 15 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1spy h GLU 15 Cb 0.45 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.70 1spy h GLU 15 CO 0.00 0.00 -0.02 1.96 -1.00 0.00 0.00 179.01 179.96 1spy h GLN 16 N 0.00 0.00 -0.91 2.33 4.20 -1.88 -3.27 115.11 115.58 1spy h GLN 16 Ca 0.25 0.00 0.26 0.00 0.06 0.00 0.00 58.65 59.22 1spy h GLN 16 Cb 1.08 0.00 -0.15 0.00 0.30 0.00 0.00 27.48 28.71 1spy h GLN 16 CO -0.00 0.00 0.20 0.87 -0.67 0.00 0.00 178.83 179.23 1spy h LYS 17 N -1.00 0.14 -0.15 1.46 1.57 -1.05 0.13 116.57 117.66 1spy h LYS 17 Ca 0.00 -0.01 0.05 0.00 -1.87 0.00 0.00 60.65 58.82 1spy h LYS 17 Cb 0.02 -0.03 -0.06 0.00 0.08 0.00 0.00 32.23 32.24 1spy h LYS 17 CO 0.00 0.09 -0.26 -0.91 -0.57 0.00 0.00 179.45 177.80 1spy h ASN 18 N 0.14 -0.81 -0.87 0.86 2.35 -1.50 0.88 115.58 116.63 1spy h ASN 18 Ca 0.58 0.13 0.12 0.00 -0.55 0.00 0.00 56.30 56.59 1spy h ASN 18 Cb 1.22 0.36 -0.07 0.00 0.05 0.00 0.00 38.32 39.89 1spy h ASN 18 CO -0.73 -0.31 0.56 -0.08 -1.65 0.00 0.00 177.43 175.23 1spy h GLU 19 N -0.32 0.72 0.06 0.81 4.81 -0.81 -1.50 114.58 118.35 1spy h GLU 19 Ca 0.11 -0.04 -0.27 0.00 -0.13 0.00 0.00 59.36 59.02 1spy h GLU 19 Cb 0.48 -0.16 0.02 0.00 0.63 0.00 0.00 28.75 29.72 1spy h GLU 19 CO -0.33 0.48 -1.13 0.74 -0.73 0.00 0.00 179.01 178.03 1spy h PHE 20 N 0.74 0.91 -0.94 0.92 -1.00 -0.51 -2.74 116.94 114.32 1spy h PHE 20 Ca 0.42 -0.54 0.16 0.00 2.81 0.00 0.00 57.97 60.82 1spy h PHE 20 Cb 0.60 -0.09 -0.10 0.00 3.61 0.00 0.00 35.95 39.97 1spy h PHE 20 CO -0.00 1.38 0.55 -0.22 -1.61 0.00 0.00 178.31 178.41 1spy h LYS 21 N 0.29 0.74 0.16 1.51 3.64 0.18 -1.55 116.57 121.54 1spy h LYS 21 Ca -0.15 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.18 1spy h LYS 21 Cb 1.79 -0.17 0.00 0.00 -0.41 0.00 0.00 32.23 33.45 1spy h LYS 21 CO 0.21 0.49 -0.08 0.00 -2.27 0.00 0.00 179.45 177.81 1spy h ALA 22 N 1.59 -0.22 -1.29 5.00 0.00 -1.50 -2.70 119.26 120.14 1spy h ALA 22 Ca 0.52 -0.10 0.37 0.00 0.00 0.00 0.00 54.91 55.70 1spy h ALA 22 Cb 0.71 0.08 -0.05 0.00 0.00 0.00 0.00 17.79 18.53 1spy h ALA 22 CO -0.35 -0.21 1.15 0.00 0.00 0.00 0.00 179.25 179.84 1spy h ALA 23 N -0.92 3.19 0.00 0.00 0.00 -1.29 0.27 119.26 120.52 1spy h ALA 23 Ca -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 54.91 54.82 1spy h ALA 23 Cb 0.26 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 18.15 1spy h ALA 23 CO 0.04 -1.81 -0.14 0.35 0.00 0.00 0.00 179.25 177.68 1spy h PHE 24 N 0.00 0.00 0.00 0.00 3.04 -1.30 -3.30 116.94 115.38 1spy h PHE 24 Ca 0.61 0.00 0.00 0.00 3.98 0.00 0.00 57.97 62.56 1spy h PHE 24 Cb 2.90 0.00 0.00 0.00 2.56 0.00 0.00 35.95 41.41 1spy h PHE 24 CO 0.00 0.56 0.00 -3.47 -2.02 0.00 0.00 178.31 173.38 1spy n ASP 25 N -4.67 0.50 0.00 0.41 -0.08 0.31 -1.75 116.55 111.28 1spy n ASP 25 Ca -0.08 0.68 0.15 0.00 -1.51 0.00 0.00 54.79 54.03 1spy n ASP 25 Cb 0.29 -0.77 0.87 0.00 2.34 0.00 0.00 41.12 43.85 1spy n ASP 25 CO 0.00 0.00 0.00 -0.38 0.12 0.00 0.00 177.20 176.94 1spy n ILE 26 N -2.12 0.00 -2.77 5.18 5.41 0.69 -3.78 119.36 121.97 1spy n ILE 26 Ca 0.00 0.00 -0.02 0.00 1.00 0.00 0.00 62.75 63.74 1spy n ILE 26 Cb 0.12 -0.48 0.07 0.00 -0.71 0.00 0.00 39.64 38.64 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 -0.97 0.12 -0.75 1.39 3.72 -0.71 -4.90 117.46 115.35 1spy n PHE 27 Ca 0.22 -2.08 -0.18 0.00 -0.05 0.00 0.00 57.45 55.36 1spy n PHE 27 Cb 0.10 0.35 0.15 0.00 -0.94 0.00 0.00 39.48 39.14 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 -0.81 2.72 1.10 -4.37 0.31 -1.24 -4.47 118.33 111.57 1spy n VAL 28 Ca -0.00 -1.50 0.06 0.00 -0.01 0.00 0.00 64.34 62.89 1spy n VAL 28 Cb 0.83 -0.58 0.38 0.00 -0.91 0.00 0.00 33.84 33.56 1spy n VAL 28 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1spy n LEU 29 N -0.77 0.00 0.00 7.52 -0.00 -1.26 -4.69 117.00 117.80 1spy n LEU 29 Ca 0.47 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 56.48 1spy n LEU 29 Cb 1.42 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 44.84 1spy n LEU 29 CO 0.47 0.00 0.00 0.61 -0.00 0.00 0.00 177.39 178.47 1spy n GLY 30 N 0.09 5.47 1.53 1.47 0.00 -1.26 -5.10 105.19 107.39 1spy n GLY 30 Ca 0.10 -1.56 0.03 0.00 0.00 0.00 0.00 46.02 44.59 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 -3.00 -2.27 1.22 4.61 0.00 -1.26 -4.40 120.51 115.40 1spy n ALA 31 Ca 0.00 0.55 0.12 0.00 0.00 0.00 0.00 53.44 54.11 1spy n ALA 31 Cb 0.00 -1.44 0.64 0.00 0.00 0.00 0.00 19.45 18.65 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 -2.94 0.40 0.00 0.00 2.13 -1.26 -4.82 120.64 114.15 1spy n GLU 32 Ca -0.02 0.05 0.00 0.00 0.66 0.00 0.00 57.16 57.85 1spy n GLU 32 Cb 0.49 -1.50 0.00 0.00 0.27 0.00 0.00 31.44 30.70 1spy n GLU 32 CO 0.00 0.00 0.00 -0.40 -0.41 0.00 0.00 177.13 176.32 1spy n ASP 33 N -1.25 0.45 -3.64 4.31 5.75 -1.26 -5.02 116.55 115.89 1spy n ASP 33 Ca 0.13 0.00 -0.41 0.00 -0.01 0.00 0.00 54.79 54.50 1spy n ASP 33 Cb 0.18 0.00 0.00 0.00 -1.03 0.00 0.00 41.12 40.28 1spy n ASP 33 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1spy n GLY 34 N 0.00 5.34 3.37 6.12 0.00 -1.26 -4.88 105.19 113.88 1spy n GLY 34 Ca 0.00 -2.24 -0.22 0.00 0.00 0.00 0.00 46.02 43.56 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 -3.34 1.77 0.09 0.00 -4.36 -0.97 -4.23 121.20 110.16 1spy s ILE 36 Ca 0.34 -2.05 -0.14 0.00 -0.26 0.00 0.00 60.65 58.54 1spy s ILE 36 Cb 0.02 -2.80 -0.06 0.00 1.25 0.00 0.00 42.46 40.87 1spy s ILE 36 CO 0.23 -0.08 0.49 -0.55 0.24 0.00 0.00 174.94 175.27 1spy s SER 37 N -3.59 6.81 0.28 4.36 0.15 -1.26 -2.04 113.70 118.40 1spy s SER 37 Ca 0.34 1.01 0.18 0.00 0.70 0.00 0.00 55.95 58.18 1spy s SER 37 Cb 0.07 -2.26 0.96 0.00 -1.71 0.00 0.00 66.02 63.08 1spy s SER 37 CO 0.16 0.18 1.53 0.35 1.20 0.00 0.00 173.24 176.66 1spy n THR 38 N 1.13 1.12 0.32 6.45 -2.24 -1.23 -0.49 114.28 119.34 1spy n THR 38 Ca -0.08 0.71 0.12 0.00 -2.27 0.00 0.00 64.05 62.52 1spy n THR 38 Cb 0.52 -1.71 0.20 0.00 -2.10 0.00 0.00 70.33 67.24 1spy n THR 38 CO 0.00 0.00 0.00 0.50 -0.57 0.00 0.00 175.07 175.00 1spy h LYS 39 N 0.00 0.00 0.00 -0.78 3.64 -1.92 -3.33 116.57 114.18 1spy h LYS 39 Ca 0.00 0.00 -0.05 0.00 -1.27 0.00 0.00 60.65 59.33 1spy h LYS 39 Cb 0.07 0.00 -0.01 0.00 -0.41 0.00 0.00 32.23 31.88 1spy h LYS 39 CO 0.00 0.00 -1.59 -0.85 -2.27 0.00 0.00 179.45 174.74 1spy n GLU 40 N -2.78 0.85 -0.02 1.90 0.28 0.36 -4.47 120.64 116.76 1spy n GLU 40 Ca 0.04 -0.08 0.23 0.00 -0.16 0.00 0.00 57.16 57.19 1spy n GLU 40 Cb 0.50 -1.28 0.72 0.00 1.43 0.00 0.00 31.44 32.82 1spy n GLU 40 CO 0.00 0.00 0.00 1.25 -0.16 0.00 0.00 177.13 178.22 1spy h LEU 41 N 0.00 0.00 0.50 -1.84 6.46 -1.38 -2.24 115.31 116.81 1spy h LEU 41 Ca -0.08 0.00 -0.02 0.00 -0.12 0.00 0.00 57.88 57.66 1spy h LEU 41 Cb 0.84 0.00 -0.00 0.00 -0.73 0.00 0.00 40.66 40.77 1spy h LEU 41 CO 0.00 0.00 -0.31 1.23 -0.62 0.00 0.00 178.44 178.75 1spy h GLY 42 N 0.00 -0.95 1.32 3.75 0.00 -1.78 -0.49 103.07 104.92 1spy h GLY 42 Ca 0.29 0.39 0.01 0.00 0.00 0.00 0.00 47.33 48.02 1spy h GLY 42 CO -0.00 -0.32 0.33 0.07 0.00 0.00 0.00 176.54 176.61 1spy h LYS 43 N -0.76 0.00 0.00 4.80 2.10 -1.71 0.42 116.57 121.43 1spy h LYS 43 Ca -0.07 0.00 -0.15 0.00 -2.00 0.00 0.00 60.65 58.43 1spy h LYS 43 Cb 0.61 0.00 -0.02 0.00 -0.90 0.00 0.00 32.23 31.91 1spy h LYS 43 CO 0.07 0.00 -0.79 0.28 -2.00 0.00 0.00 179.45 177.01 1spy h VAL 44 N 0.00 1.10 0.18 0.07 2.07 -1.05 -3.24 116.25 115.37 1spy h VAL 44 Ca 0.02 -2.60 -0.27 0.00 0.82 0.00 0.00 66.70 64.67 1spy h VAL 44 Cb 0.67 2.52 0.02 0.00 -1.52 0.00 0.00 31.29 32.99 1spy h VAL 44 CO -0.00 0.63 -1.27 0.24 0.02 0.00 0.00 177.57 177.18 1spy h MET 45 N 0.00 0.38 -0.51 1.57 2.86 0.14 -3.31 114.93 116.07 1spy h MET 45 Ca -0.03 -0.65 0.06 0.00 -2.06 0.00 0.00 59.70 57.02 1spy h MET 45 Cb 1.55 0.24 -0.03 0.00 0.06 0.00 0.00 31.60 33.42 1spy h MET 45 CO 0.08 1.31 0.34 0.00 1.06 0.00 0.00 176.91 179.71 1spy h ARG 46 N -0.13 0.42 0.00 1.72 3.08 -1.39 0.85 114.38 118.94 1spy h ARG 46 Ca -0.24 -0.03 -0.01 0.00 0.07 0.00 0.00 59.98 59.77 1spy h ARG 46 Cb 1.90 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 31.85 1spy h ARG 46 CO 0.18 0.28 -0.06 0.52 -1.07 0.00 0.00 179.97 179.82 1spy h MET 47 N 0.43 0.00 0.00 0.04 2.86 -1.64 -2.68 114.93 113.94 1spy h MET 47 Ca 0.22 0.00 -0.13 0.00 -2.06 0.00 0.00 59.70 57.73 1spy h MET 47 Cb 0.32 0.00 -0.02 0.00 0.06 0.00 0.00 31.60 31.96 1spy h MET 47 CO -0.06 0.06 -0.97 -0.07 1.06 0.00 0.00 176.91 176.93 1spy h LEU 48 N 0.00 0.00 0.00 1.22 3.38 -0.92 -3.48 115.31 115.50 1spy h LEU 48 Ca -0.00 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1spy h LEU 48 Cb 0.53 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.28 1spy h LEU 48 CO 0.01 0.52 0.00 0.61 0.09 0.00 0.00 178.44 179.66 1spy n GLY 49 N 1.31 3.57 3.62 0.83 0.00 -1.00 -5.11 105.19 108.41 1spy n GLY 49 Ca -0.04 -0.59 -0.38 0.00 0.00 0.00 0.00 46.02 45.01 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 1.01 -2.90 1.61 1.13 -1.24 -4.86 117.38 112.13 1spy n GLN 50 Ca 0.00 0.38 -0.12 0.00 -1.94 0.00 0.00 57.00 55.32 1spy n GLN 50 Cb 0.00 -2.17 0.04 0.00 0.11 0.00 0.00 30.24 28.22 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 -0.56 -0.66 -4.79 1.08 3.02 -1.26 -3.23 115.26 108.86 1spy n ASN 51 Ca 0.13 -3.20 -0.31 0.00 -0.03 0.00 0.00 54.58 51.17 1spy n ASN 51 Cb 0.46 0.58 0.08 0.00 -0.61 0.00 0.00 39.78 40.29 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 -1.15 2.31 1.09 3.52 0.04 -1.26 -5.02 135.00 134.53 1spy s PRO 52 Ca 0.30 0.89 -0.12 0.00 0.04 0.00 0.00 61.00 62.10 1spy s PRO 52 Cb 0.34 -1.92 0.24 0.00 0.04 0.00 0.00 34.50 33.20 1spy s PRO 52 CO -0.06 -1.53 1.06 0.95 0.04 0.00 0.00 177.00 177.46 1spy s THR 53 N -3.03 2.08 0.23 1.26 -4.23 -1.26 -4.91 115.64 105.79 1spy s THR 53 Ca 0.60 0.03 0.13 0.00 -1.18 0.00 0.00 61.69 61.27 1spy s THR 53 Cb -0.15 -2.23 0.01 0.00 1.34 0.00 0.00 72.50 71.47 1spy s THR 53 CO 0.55 -0.04 1.63 1.55 -0.54 0.00 0.00 174.62 177.77 1spy h PRO 54 N -2.31 0.00 0.01 3.99 0.13 -2.01 -3.11 132.00 128.70 1spy h PRO 54 Ca -0.58 0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.35 1spy h PRO 54 Cb 1.33 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.44 1spy h PRO 54 CO 0.52 0.57 -0.90 1.49 -0.23 0.00 0.00 178.00 179.45 1spy h GLU 55 N 0.00 0.15 0.00 0.86 4.81 -1.99 -3.02 114.58 115.38 1spy h GLU 55 Ca -0.01 -0.17 -0.03 0.00 -0.13 0.00 0.00 59.36 59.02 1spy h GLU 55 Cb 1.07 0.05 -0.00 0.00 0.63 0.00 0.00 28.75 30.50 1spy h GLU 55 CO 0.07 0.95 -0.15 0.93 -0.73 0.00 0.00 179.01 180.08 1spy h GLU 56 N 0.08 0.00 0.05 1.92 3.07 -1.90 -2.48 114.58 115.31 1spy h GLU 56 Ca -0.04 0.00 -0.10 0.00 -0.50 0.00 0.00 59.36 58.72 1spy h GLU 56 Cb 1.54 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 29.46 1spy h GLU 56 CO 0.13 0.15 -0.48 -0.07 -1.40 0.00 0.00 179.01 177.34 1spy h LEU 57 N 0.00 0.17 0.00 1.33 3.38 -1.50 -3.27 115.31 115.42 1spy h LEU 57 Ca -0.00 -0.93 0.00 0.00 0.09 0.00 0.00 57.88 57.04 1spy h LEU 57 Cb 0.67 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.37 1spy h LEU 57 CO 0.02 1.22 0.00 1.67 0.09 0.00 0.00 178.44 181.44 1spy n GLN 58 N -4.39 0.28 0.18 1.13 -0.06 -1.15 -2.52 117.38 110.85 1spy n GLN 58 Ca -0.15 0.10 0.12 0.00 -2.00 0.00 0.00 57.00 55.08 1spy n GLN 58 Cb 0.64 -1.50 0.20 0.00 -4.06 0.00 0.00 30.24 25.52 1spy n GLN 58 CO 0.00 0.00 0.00 1.05 -0.20 0.00 0.00 177.06 177.91 1spy h GLU 59 N 0.00 0.00 0.00 3.69 -0.00 -1.49 -3.33 114.58 113.44 1spy h GLU 59 Ca 0.00 0.00 -0.38 0.00 -0.00 0.00 0.00 59.36 58.98 1spy h GLU 59 Cb 0.18 0.00 -0.06 0.00 -0.00 0.00 0.00 28.75 28.86 1spy h GLU 59 CO 0.00 0.00 -2.38 -1.33 -0.00 0.00 0.00 179.01 175.30 1spy n MET 60 N -2.85 0.59 -0.38 1.06 0.00 -1.05 -4.38 117.12 110.12 1spy n MET 60 Ca 0.04 0.16 0.32 0.00 0.00 0.00 0.00 57.70 58.22 1spy n MET 60 Cb 0.51 -1.46 0.63 0.00 0.00 0.00 0.00 33.22 32.90 1spy n MET 60 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 175.97 176.79 1spy h ILE 61 N -0.22 0.36 -0.01 2.02 2.04 -1.68 0.10 117.51 120.13 1spy h ILE 61 Ca -0.56 -0.06 0.02 0.00 1.00 0.00 0.00 64.86 65.26 1spy h ILE 61 Cb 1.77 0.16 -0.06 0.00 -0.74 0.00 0.00 36.82 37.96 1spy h ILE 61 CO -0.16 0.03 -0.51 0.44 0.00 0.00 0.00 178.15 177.96 1spy h ASP 62 N 0.18 -1.57 1.52 1.72 3.32 -1.76 2.12 116.42 121.95 1spy h ASP 62 Ca 0.66 0.18 0.00 0.00 0.02 0.00 0.00 57.03 57.89 1spy h ASP 62 Cb 2.12 0.60 0.00 0.00 0.22 0.00 0.00 39.33 42.27 1spy h ASP 62 CO -0.22 -0.51 -0.23 1.05 -1.72 0.00 0.00 179.24 177.60 1spy h GLU 63 N -0.65 0.00 0.10 3.56 4.11 -1.48 -3.31 114.58 116.92 1spy h GLU 63 Ca 0.02 0.00 -0.31 0.00 0.07 0.00 0.00 59.36 59.14 1spy h GLU 63 Cb 0.71 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.95 1spy h GLU 63 CO -0.35 0.00 -1.61 0.28 0.07 0.00 0.00 179.01 177.39 1spy h VAL 64 N 0.00 1.05 -0.16 -1.06 2.07 -0.08 -3.35 116.25 114.72 1spy h VAL 64 Ca 0.00 -2.73 -0.17 0.00 0.82 0.00 0.00 66.70 64.62 1spy h VAL 64 Cb 0.88 2.68 -0.06 0.00 -1.52 0.00 0.00 31.29 33.27 1spy h VAL 64 CO 0.00 0.79 -0.09 -0.90 0.02 0.00 0.00 177.57 177.39 1spy n ASP 65 N -3.40 5.53 0.03 0.57 5.75 0.71 -4.39 116.55 121.35 1spy n ASP 65 Ca -0.18 -2.59 0.09 0.00 -0.01 0.00 0.00 54.79 52.09 1spy n ASP 65 Cb 1.04 -1.26 0.38 0.00 -1.03 0.00 0.00 41.12 40.25 1spy n ASP 65 CO 0.00 0.00 0.00 1.21 -0.11 0.00 0.00 177.20 178.30 1spy n GLU 66 N 1.76 0.05 0.00 0.11 2.13 -1.26 -3.10 120.64 120.33 1spy n GLU 66 Ca 0.27 0.27 0.00 0.00 0.66 0.00 0.00 57.16 58.36 1spy n GLU 66 Cb 0.70 -1.59 0.00 0.00 0.27 0.00 0.00 31.44 30.82 1spy n GLU 66 CO 0.00 0.00 0.00 -0.25 -0.41 0.00 0.00 177.13 176.47 1spy n ASP 67 N -1.69 1.47 0.25 4.31 8.00 -1.26 -4.77 116.55 122.86 1spy n ASP 67 Ca 0.03 0.00 0.10 0.00 0.71 0.00 0.00 54.79 55.63 1spy n ASP 67 Cb 0.20 0.01 0.68 0.00 -0.02 0.00 0.00 41.12 42.00 1spy n ASP 67 CO 0.00 0.00 0.00 1.23 -0.39 0.00 0.00 177.20 178.04 1spy h GLY 68 N 0.00 0.00 -6.05 0.44 0.00 -1.72 -3.46 103.07 92.28 1spy h GLY 68 Ca 0.00 0.00 -0.42 0.00 0.00 0.00 0.00 47.33 46.91 1spy h GLY 68 CO 0.00 0.00 -0.75 1.44 0.00 0.00 0.00 176.54 177.23 1spy n SER 69 N -4.42 -4.27 0.00 0.19 7.64 -1.18 -2.91 113.62 108.66 1spy n SER 69 Ca -0.02 -0.70 0.00 0.00 1.01 0.00 0.00 58.87 59.16 1spy n SER 69 Cb 0.13 -4.42 0.00 0.00 -1.01 0.00 0.00 64.21 58.91 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 -1.70 1.41 3.36 0.23 0.00 -1.26 -5.09 105.19 102.13 1spy n GLY 70 Ca -0.07 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.02 0.06 2.61 -4.23 -1.15 -3.55 115.64 107.37 1spy s THR 71 Ca 0.00 0.06 0.02 0.00 -1.18 0.00 0.00 61.69 60.59 1spy s THR 71 Cb 0.00 -0.70 -0.04 0.00 1.34 0.00 0.00 72.50 73.10 1spy s THR 71 CO 0.00 0.02 0.09 0.68 -0.54 0.00 0.00 174.62 174.87 1spy s VAL 72 N 1.20 4.62 0.25 2.29 -7.23 -0.87 -4.17 120.40 116.49 1spy s VAL 72 Ca -0.08 -0.66 0.02 0.00 -1.81 0.00 0.00 61.98 59.46 1spy s VAL 72 Cb -0.07 -3.20 0.02 0.00 0.56 0.00 0.00 36.38 33.70 1spy s VAL 72 CO -0.11 0.18 0.20 0.47 -0.31 0.00 0.00 175.10 175.53 1spy n ASP 73 N 0.63 1.71 0.22 4.85 8.00 -1.26 -2.29 116.55 128.41 1spy n ASP 73 Ca -0.09 -1.83 0.15 0.00 0.71 0.00 0.00 54.79 53.73 1spy n ASP 73 Cb 0.52 -0.03 0.72 0.00 -0.02 0.00 0.00 41.12 42.31 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 0.53 0.00 0.05 1.24 3.57 -2.00 -1.43 116.94 118.89 1spy h PHE 74 Ca -0.15 0.00 -0.30 0.00 3.53 0.00 0.00 57.97 61.05 1spy h PHE 74 Cb 0.56 0.00 -0.03 0.00 2.79 0.00 0.00 35.95 39.27 1spy h PHE 74 CO 0.00 0.00 -1.63 0.38 -2.23 0.00 0.00 178.31 174.83 1spy h ASP 75 N 0.00 0.16 0.00 0.41 3.04 -1.99 -3.31 116.42 114.73 1spy h ASP 75 Ca 0.00 -0.29 -0.04 0.00 -3.24 0.00 0.00 57.03 53.46 1spy h ASP 75 Cb 0.23 -0.05 -0.01 0.00 -1.04 0.00 0.00 39.33 38.46 1spy h ASP 75 CO 0.00 1.25 -0.25 -0.33 -2.04 0.00 0.00 179.24 177.88 1spy h GLU 76 N 0.03 0.00 -0.33 4.15 5.08 -1.80 -3.25 114.58 118.47 1spy h GLU 76 Ca -0.27 0.00 0.06 0.00 -1.00 0.00 0.00 59.36 58.15 1spy h GLU 76 Cb 1.99 0.00 -0.08 0.00 0.50 0.00 0.00 28.75 31.16 1spy h GLU 76 CO 0.11 0.74 -0.47 0.35 -1.00 0.00 0.00 179.01 178.73 1spy h PHE 77 N -1.00 -1.40 -0.64 4.33 3.57 -1.48 0.13 116.94 120.44 1spy h PHE 77 Ca -0.06 0.07 0.13 0.00 3.53 0.00 0.00 57.97 61.64 1spy h PHE 77 Cb 0.82 0.66 -0.12 0.00 2.79 0.00 0.00 35.95 40.10 1spy h PHE 77 CO 0.16 -0.47 -0.14 -0.07 -2.23 0.00 0.00 178.31 175.56 1spy h LEU 78 N -0.41 -0.57 0.11 0.59 4.07 -1.73 -1.10 115.31 116.28 1spy h LEU 78 Ca 0.10 0.19 -0.01 0.00 0.08 0.00 0.00 57.88 58.24 1spy h LEU 78 Cb 0.61 0.39 0.00 0.00 1.08 0.00 0.00 40.66 42.74 1spy h LEU 78 CO -0.53 -0.20 -0.05 0.58 -1.08 0.00 0.00 178.44 177.15 1spy h VAL 79 N 0.01 0.91 0.00 1.22 2.07 -1.17 -1.55 116.25 117.73 1spy h VAL 79 Ca 0.31 -0.07 0.00 0.00 0.82 0.00 0.00 66.70 67.76 1spy h VAL 79 Cb 0.48 0.95 0.00 0.00 -1.52 0.00 0.00 31.29 31.21 1spy h VAL 79 CO -0.65 0.02 0.38 0.24 0.02 0.00 0.00 177.57 177.57 1spy h MET 80 N -0.18 0.00 0.04 1.57 2.86 0.42 -2.42 114.93 117.21 1spy h MET 80 Ca -0.02 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1spy h MET 80 Cb 0.15 0.00 0.00 0.00 0.06 0.00 0.00 31.60 31.81 1spy h MET 80 CO 0.03 0.00 -0.02 0.52 1.06 0.00 0.00 176.91 178.50 1spy h MET 81 N 0.00 -0.05 -0.05 1.72 2.07 -0.51 -3.28 114.93 114.82 1spy h MET 81 Ca 0.00 0.00 0.02 0.00 -2.07 0.00 0.00 59.70 57.65 1spy h MET 81 Cb 0.75 0.01 -0.00 0.00 -1.87 0.00 0.00 31.60 30.49 1spy h MET 81 CO 0.00 -0.03 0.45 -0.39 1.07 0.00 0.00 176.91 178.01 1spy h VAL 82 N -0.65 0.03 -0.01 -2.22 -1.51 -1.32 -0.82 116.25 109.75 1spy h VAL 82 Ca -0.01 0.00 -0.00 0.00 -1.23 0.00 0.00 66.70 65.46 1spy h VAL 82 Cb 0.04 0.56 -0.00 0.00 -2.13 0.00 0.00 31.29 29.76 1spy h VAL 82 CO 0.01 0.00 0.00 0.03 -1.23 0.00 0.00 177.57 176.38 1spy h ARG 83 N 0.00 0.02 -0.20 5.19 2.47 -1.51 -2.85 114.38 117.51 1spy h ARG 83 Ca 0.02 -0.01 -0.02 0.00 -1.26 0.00 0.00 59.98 58.72 1spy h ARG 83 Cb 0.93 -0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 29.24 1spy h ARG 83 CO -0.00 0.23 0.04 0.00 0.56 0.00 0.00 179.97 180.80 1spy s MET 85 N -5.07 2.41 0.25 0.00 0.23 -1.07 -4.98 119.30 111.06 1spy s MET 85 Ca -0.06 -1.58 0.00 0.00 -1.03 0.00 0.00 55.69 53.02 1spy s MET 85 Cb 0.16 -2.65 0.00 0.00 -1.53 0.00 0.00 34.83 30.82 1spy s MET 85 CO 0.72 -0.73 0.00 1.17 -2.03 0.00 0.00 175.02 174.15 1spy n LYS 86 N -2.14 -3.34 -1.74 3.16 0.00 -1.26 -4.87 118.16 107.96 1spy n LYS 86 Ca 0.13 2.41 0.00 0.00 0.00 0.00 0.00 58.31 60.86 1spy n LYS 86 Cb 0.61 -2.66 0.00 0.00 0.00 0.00 0.00 35.03 32.98 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 0.10 -7.86 -3.62 3.14 2.03 -1.26 -4.99 116.55 104.09 1spy n ASP 87 Ca 0.00 1.14 0.03 0.00 0.52 0.00 0.00 54.79 56.48 1spy n ASP 87 Cb 0.00 -4.30 -0.00 0.00 -0.72 0.00 0.00 41.12 36.10 1spy n ASP 87 CO 0.00 0.00 0.00 -0.62 -1.92 0.00 0.00 177.20 174.66 1spy s ASP 88 N -0.73 -0.02 0.00 1.67 -1.08 -1.26 -5.07 116.67 110.18 1spy s ASP 88 Ca 0.00 -0.06 0.01 0.00 -0.52 0.00 0.00 52.55 51.97 1spy s ASP 88 Cb 0.00 0.07 0.01 0.00 -1.46 0.00 0.00 42.92 41.53 1spy s ASP 88 CO 0.00 -0.13 0.52 -1.54 0.52 0.00 0.00 175.17 174.54