#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 -2.62 -3.60 6.12 2.03 -1.26 -4.93 116.55 112.28 1spy n ASP 2 Ca 0.00 0.00 -0.22 0.00 0.52 0.00 0.00 54.79 55.09 1spy n ASP 2 Cb 0.00 0.00 0.01 0.00 -0.72 0.00 0.00 41.12 40.41 1spy n ASP 2 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1spy n ASP 3 N -2.06 -5.67 0.20 1.67 8.00 -1.26 -4.85 116.55 112.58 1spy n ASP 3 Ca 0.00 -0.79 0.08 0.00 0.71 0.00 0.00 54.79 54.80 1spy n ASP 3 Cb 0.00 -3.06 0.33 0.00 -0.02 0.00 0.00 41.12 38.37 1spy n ASP 3 CO 0.00 0.00 0.00 0.16 -0.39 0.00 0.00 177.20 176.97 1spy h ILE 4 N -0.73 0.57 0.11 0.53 3.07 -2.02 -3.17 117.51 115.87 1spy h ILE 4 Ca -0.49 -1.37 -0.28 0.00 1.55 0.00 0.00 64.86 64.27 1spy h ILE 4 Cb 1.29 1.94 -0.00 0.00 -0.27 0.00 0.00 36.82 39.78 1spy h ILE 4 CO 0.39 0.26 -1.32 1.88 -1.05 0.00 0.00 178.15 178.32 1spy h TYR 5 N 0.00 0.42 -0.43 0.16 0.05 -1.99 -3.33 116.97 111.86 1spy h TYR 5 Ca -0.00 -0.31 0.03 0.00 0.05 0.00 0.00 58.73 58.50 1spy h TYR 5 Cb 0.92 -0.02 -0.03 0.00 1.01 0.00 0.00 36.73 38.61 1spy h TYR 5 CO 0.00 1.28 0.23 -0.22 -1.05 0.00 0.00 178.16 178.40 1spy h LYS 6 N 0.06 0.45 -0.33 4.88 1.63 -1.91 -0.46 116.57 120.90 1spy h LYS 6 Ca -0.16 -0.03 0.09 0.00 -0.85 0.00 0.00 60.65 59.71 1spy h LYS 6 Cb 1.97 -0.10 -0.01 0.00 -0.60 0.00 0.00 32.23 33.48 1spy h LYS 6 CO 0.18 0.30 0.52 0.00 -3.45 0.00 0.00 179.45 177.00 1spy h ALA 7 N 1.21 1.96 0.59 5.00 0.00 -1.66 -1.45 119.26 124.91 1spy h ALA 7 Ca 0.18 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 55.05 1spy h ALA 7 Cb 0.06 0.02 0.01 0.00 0.00 0.00 0.00 17.79 17.88 1spy h ALA 7 CO -0.11 -0.69 -0.28 0.00 0.00 0.00 0.00 179.25 178.17 1spy h ALA 8 N 1.26 -0.79 -0.89 0.00 0.00 -1.23 -2.10 119.26 115.52 1spy h ALA 8 Ca 0.15 -0.18 0.16 0.00 0.00 0.00 0.00 54.91 55.05 1spy h ALA 8 Cb 1.20 0.31 -0.10 0.00 0.00 0.00 0.00 17.79 19.19 1spy h ALA 8 CO -0.00 -0.93 0.47 0.28 0.00 0.00 0.00 179.25 179.07 1spy h VAL 9 N -0.82 0.69 -0.50 0.00 2.07 -1.37 -0.50 116.25 115.81 1spy h VAL 9 Ca -0.08 -0.22 0.02 0.00 0.82 0.00 0.00 66.70 67.25 1spy h VAL 9 Cb 0.62 0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 30.36 1spy h VAL 9 CO 0.13 0.11 0.30 -0.33 0.02 0.00 0.00 177.57 177.81 1spy h GLU 10 N 0.63 0.58 -0.40 1.57 3.07 -1.48 -0.96 114.58 117.59 1spy h GLU 10 Ca 0.50 -0.03 0.12 0.00 -0.50 0.00 0.00 59.36 59.44 1spy h GLU 10 Cb 0.75 -0.13 -0.02 0.00 -0.84 0.00 0.00 28.75 28.52 1spy h GLU 10 CO -0.39 0.38 0.35 1.96 -1.40 0.00 0.00 179.01 179.92 1spy h GLN 11 N 0.59 0.00 -6.23 2.33 4.20 -0.40 -3.39 115.11 112.21 1spy h GLN 11 Ca 0.20 0.00 -0.56 0.00 0.06 0.00 0.00 58.65 58.35 1spy h GLN 11 Cb 0.03 0.00 -0.04 0.00 0.30 0.00 0.00 27.48 27.77 1spy h GLN 11 CO -0.10 0.00 0.62 -0.51 -0.67 0.00 0.00 178.83 178.17 1spy s LEU 12 N -8.04 4.23 0.57 1.46 1.43 -0.37 -5.03 118.68 112.93 1spy s LEU 12 Ca -0.05 1.53 -0.10 0.00 -1.03 0.00 0.00 54.13 54.49 1spy s LEU 12 Cb 0.17 -3.55 -0.04 0.00 0.03 0.00 0.00 46.19 42.80 1spy s LEU 12 CO 0.63 -0.50 0.96 0.42 0.23 0.00 0.00 176.35 178.09 1spy s THR 13 N 2.23 4.75 0.27 5.49 -4.23 -1.26 -4.77 115.64 118.12 1spy s THR 13 Ca 0.48 0.73 -0.01 0.00 -1.18 0.00 0.00 61.69 61.72 1spy s THR 13 Cb -0.18 -3.85 0.27 0.00 1.34 0.00 0.00 72.50 70.07 1spy s THR 13 CO 0.16 -1.03 1.69 -0.33 -0.54 0.00 0.00 174.62 174.58 1spy h GLU 14 N -0.05 0.33 -0.72 3.99 3.07 -1.95 0.12 114.58 119.36 1spy h GLU 14 Ca -0.45 -0.02 0.15 0.00 -0.50 0.00 0.00 59.36 58.54 1spy h GLU 14 Cb 1.19 -0.07 -0.10 0.00 -0.84 0.00 0.00 28.75 28.93 1spy h GLU 14 CO 0.62 0.22 0.22 1.49 -1.40 0.00 0.00 179.01 180.15 1spy h GLU 15 N 0.34 0.32 0.09 2.33 4.22 -2.01 -0.82 114.58 119.06 1spy h GLU 15 Ca 0.49 -0.02 -0.29 0.00 0.08 0.00 0.00 59.36 59.62 1spy h GLU 15 Cb 0.89 -0.07 0.02 0.00 0.50 0.00 0.00 28.75 30.09 1spy h GLU 15 CO -0.53 0.21 -1.19 1.96 -2.18 0.00 0.00 179.01 177.28 1spy h GLN 16 N 0.33 0.60 -0.45 1.92 4.20 -1.23 -3.21 115.11 117.27 1spy h GLN 16 Ca 0.40 -0.77 0.11 0.00 0.06 0.00 0.00 58.65 58.45 1spy h GLN 16 Cb 0.64 0.25 -0.02 0.00 0.30 0.00 0.00 27.48 28.65 1spy h GLN 16 CO -0.45 1.34 0.31 -0.22 -0.67 0.00 0.00 178.83 179.14 1spy h LYS 17 N 0.28 0.11 -0.02 1.46 3.64 0.08 -0.32 116.57 121.80 1spy h LYS 17 Ca -0.17 -0.01 -0.18 0.00 -1.27 0.00 0.00 60.65 59.03 1spy h LYS 17 Cb 1.86 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 33.65 1spy h LYS 17 CO 0.23 0.07 -0.77 -0.91 -2.27 0.00 0.00 179.45 175.80 1spy h ASN 18 N 0.11 0.23 -0.58 4.20 2.35 -1.20 -2.95 115.58 117.74 1spy h ASN 18 Ca 0.21 -0.16 -0.02 0.00 -0.55 0.00 0.00 56.30 55.78 1spy h ASN 18 Cb 0.69 -0.07 -0.03 0.00 0.05 0.00 0.00 38.32 38.97 1spy h ASN 18 CO -0.02 0.91 0.28 -0.08 -1.65 0.00 0.00 177.43 176.87 1spy h GLU 19 N 0.12 0.84 -0.20 0.81 4.81 -1.08 -2.61 114.58 117.26 1spy h GLU 19 Ca -0.03 -0.12 -0.13 0.00 -0.13 0.00 0.00 59.36 58.95 1spy h GLU 19 Cb 1.35 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 30.57 1spy h GLU 19 CO 0.12 0.68 -0.42 0.74 -0.73 0.00 0.00 179.01 179.39 1spy h PHE 20 N 0.79 0.57 -0.45 0.92 0.04 -1.54 -3.05 116.94 114.23 1spy h PHE 20 Ca 0.20 -0.17 0.01 0.00 2.80 0.00 0.00 57.97 60.82 1spy h PHE 20 Cb 0.12 -0.12 -0.03 0.00 2.20 0.00 0.00 35.95 38.12 1spy h PHE 20 CO -0.00 0.82 0.28 -0.22 -0.60 0.00 0.00 178.31 178.59 1spy h LYS 21 N 0.39 0.54 0.00 1.51 3.64 -1.30 1.18 116.57 122.54 1spy h LYS 21 Ca 0.03 -0.03 0.00 0.00 -1.27 0.00 0.00 60.65 59.38 1spy h LYS 21 Cb 0.91 -0.12 0.00 0.00 -0.41 0.00 0.00 32.23 32.60 1spy h LYS 21 CO 0.08 0.36 0.00 0.00 -2.27 0.00 0.00 179.45 177.62 1spy n ALA 22 N -2.24 2.08 -0.01 5.00 0.00 -1.02 -2.26 120.51 122.06 1spy n ALA 22 Ca 0.02 -0.10 -0.05 0.00 0.00 0.00 0.00 53.44 53.31 1spy n ALA 22 Cb 0.05 -1.32 -0.02 0.00 0.00 0.00 0.00 19.45 18.17 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 -1.22 2.31 -0.12 0.00 0.00 -0.12 -4.44 120.51 116.92 1spy n ALA 23 Ca 0.11 -0.31 -0.09 0.00 0.00 0.00 0.00 53.44 53.15 1spy n ALA 23 Cb 0.13 0.24 -0.01 0.00 0.00 0.00 0.00 19.45 19.81 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 -0.34 0.53 -0.03 0.00 3.04 0.12 -1.83 116.94 118.43 1spy h PHE 24 Ca -0.08 -0.02 0.01 0.00 3.98 0.00 0.00 57.97 61.86 1spy h PHE 24 Cb 0.62 -0.17 -0.00 0.00 2.56 0.00 0.00 35.95 38.96 1spy h PHE 24 CO -0.11 0.43 0.04 0.22 -2.02 0.00 0.00 178.31 176.87 1spy h ASP 25 N 0.47 0.00 0.50 0.41 3.58 -1.57 0.99 116.42 120.80 1spy h ASP 25 Ca 0.13 0.00 0.00 0.00 0.42 0.00 0.00 57.03 57.58 1spy h ASP 25 Cb 0.09 0.00 0.00 0.00 1.72 0.00 0.00 39.33 41.14 1spy h ASP 25 CO -0.02 0.00 0.00 -0.38 -2.88 0.00 0.00 179.24 175.96 1spy n ILE 26 N -3.58 0.29 -1.41 2.25 5.41 -0.69 -2.92 119.36 118.71 1spy n ILE 26 Ca -0.02 0.07 0.06 0.00 1.00 0.00 0.00 62.75 63.86 1spy n ILE 26 Cb 0.12 -0.69 0.19 0.00 -0.71 0.00 0.00 39.64 38.56 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 -1.33 0.14 -0.83 1.39 3.01 0.34 -4.63 117.46 115.55 1spy n PHE 27 Ca 0.10 -1.34 0.08 0.00 1.01 0.00 0.00 57.45 57.29 1spy n PHE 27 Cb 0.20 -0.25 0.33 0.00 -0.01 0.00 0.00 39.48 39.75 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 -1.19 2.29 -0.08 -4.37 0.31 -1.15 -4.09 118.33 110.05 1spy n VAL 28 Ca 0.20 -1.52 0.24 0.00 -0.01 0.00 0.00 64.34 63.25 1spy n VAL 28 Cb 0.72 -0.13 0.56 0.00 -0.91 0.00 0.00 33.84 34.07 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 3.06 0.00 0.00 7.52 8.10 -1.82 -3.40 115.31 128.77 1spy h LEU 29 Ca 0.00 0.00 -0.08 0.00 0.11 0.00 0.00 57.88 57.91 1spy h LEU 29 Cb 1.59 0.00 -0.01 0.00 -0.44 0.00 0.00 40.66 41.80 1spy h LEU 29 CO 0.31 0.00 -0.04 0.61 -4.11 0.00 0.00 178.44 175.20 1spy n GLY 30 N -1.61 3.23 2.95 0.17 0.00 -1.26 -4.93 105.19 103.74 1spy n GLY 30 Ca 0.16 -2.20 -0.01 0.00 0.00 0.00 0.00 46.02 43.97 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 -2.82 -2.40 -0.69 4.61 0.00 -1.26 -4.55 120.51 113.40 1spy n ALA 31 Ca -0.03 0.55 -0.19 0.00 0.00 0.00 0.00 53.44 53.78 1spy n ALA 31 Cb 0.09 -1.38 -0.03 0.00 0.00 0.00 0.00 19.45 18.13 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 1.55 1.87 -1.12 0.00 2.13 -1.26 -3.56 120.64 120.25 1spy n GLU 32 Ca -0.08 -1.27 -0.04 0.00 0.66 0.00 0.00 57.16 56.43 1spy n GLU 32 Cb 0.29 -2.32 -0.05 0.00 0.27 0.00 0.00 31.44 29.63 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 3.95 -0.50 -2.48 4.31 -0.08 -1.26 -4.98 116.55 115.50 1spy n ASP 33 Ca 0.40 -1.99 -0.18 0.00 -1.51 0.00 0.00 54.79 51.51 1spy n ASP 33 Cb 0.20 0.15 0.03 0.00 2.34 0.00 0.00 41.12 43.84 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 0.12 -0.27 3.46 0.27 0.00 -1.23 -4.90 105.19 102.64 1spy n GLY 34 Ca -0.19 -0.05 -0.23 0.00 0.00 0.00 0.00 46.02 45.55 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 -2.70 1.09 -0.02 0.00 -4.36 -0.26 -4.23 121.20 110.71 1spy s ILE 36 Ca 0.29 -2.00 -0.21 0.00 -0.26 0.00 0.00 60.65 58.47 1spy s ILE 36 Cb -0.01 -2.47 -0.05 0.00 1.25 0.00 0.00 42.46 41.19 1spy s ILE 36 CO 0.13 0.00 0.61 -0.55 0.24 0.00 0.00 174.94 175.37 1spy s SER 37 N -3.68 6.96 0.19 4.36 0.15 -1.26 -2.39 113.70 118.03 1spy s SER 37 Ca 0.22 1.15 -0.19 0.00 0.70 0.00 0.00 55.95 57.82 1spy s SER 37 Cb 0.04 -2.37 0.15 0.00 -1.71 0.00 0.00 66.02 62.14 1spy s SER 37 CO 0.11 0.05 1.59 0.71 1.20 0.00 0.00 173.24 176.91 1spy h THR 38 N 4.28 0.19 -0.44 6.45 1.35 -1.91 0.85 112.91 123.69 1spy h THR 38 Ca -0.44 0.00 0.13 0.00 -0.55 0.00 0.00 66.41 65.55 1spy h THR 38 Cb 1.20 0.19 -0.02 0.00 -1.73 0.00 0.00 68.15 67.79 1spy h THR 38 CO 0.71 0.00 0.45 0.11 -0.25 0.00 0.00 175.52 176.54 1spy h LYS 39 N -0.13 0.00 0.24 4.72 1.57 -1.93 -0.31 116.57 120.73 1spy h LYS 39 Ca 0.25 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.71 1spy h LYS 39 Cb 0.55 0.00 0.04 0.00 0.08 0.00 0.00 32.23 32.89 1spy h LYS 39 CO -0.69 0.00 -1.43 0.93 -0.57 0.00 0.00 179.45 177.69 1spy h GLU 40 N 0.00 0.52 -1.11 3.15 4.39 0.31 -3.29 114.58 118.55 1spy h GLU 40 Ca 0.21 -0.88 0.36 0.00 0.34 0.00 0.00 59.36 59.39 1spy h GLU 40 Cb 1.10 0.33 -0.14 0.00 -0.10 0.00 0.00 28.75 29.94 1spy h GLU 40 CO -0.00 1.42 0.68 1.25 -1.16 0.00 0.00 179.01 181.20 1spy h LEU 41 N 0.09 0.39 -0.11 1.33 6.46 -0.10 -1.26 115.31 122.11 1spy h LEU 41 Ca -0.25 0.17 0.01 0.00 -0.12 0.00 0.00 57.88 57.69 1spy h LEU 41 Cb 2.12 0.13 -0.02 0.00 -0.73 0.00 0.00 40.66 42.16 1spy h LEU 41 CO 0.26 -0.15 -0.15 1.23 -0.62 0.00 0.00 178.44 179.01 1spy h GLY 42 N 0.22 -1.69 0.08 3.75 0.00 -1.62 0.55 103.07 104.36 1spy h GLY 42 Ca 0.76 0.80 0.19 0.00 0.00 0.00 0.00 47.33 49.08 1spy h GLY 42 CO -0.52 -0.57 0.53 1.70 0.00 0.00 0.00 176.54 177.68 1spy h LYS 43 N -0.11 0.63 -0.81 4.80 3.64 -1.45 0.16 116.57 123.44 1spy h LYS 43 Ca 0.02 -0.04 -0.01 0.00 -1.27 0.00 0.00 60.65 59.35 1spy h LYS 43 Cb 0.16 -0.14 -0.04 0.00 -0.41 0.00 0.00 32.23 31.80 1spy h LYS 43 CO -0.16 0.42 0.47 0.28 -2.27 0.00 0.00 179.45 178.19 1spy h VAL 44 N 0.65 1.23 0.00 2.00 2.07 -0.64 -0.87 116.25 120.69 1spy h VAL 44 Ca 0.55 -0.52 -0.00 0.00 0.82 0.00 0.00 66.70 67.54 1spy h VAL 44 Cb 0.88 0.11 -0.00 0.00 -1.52 0.00 0.00 31.29 30.76 1spy h VAL 44 CO -0.41 0.24 -0.02 0.24 0.02 0.00 0.00 177.57 177.65 1spy h MET 45 N 1.11 0.00 0.11 1.57 2.86 0.29 -3.04 114.93 117.85 1spy h MET 45 Ca 0.29 0.00 -0.19 0.00 -2.06 0.00 0.00 59.70 57.73 1spy h MET 45 Cb -0.02 0.00 0.01 0.00 0.06 0.00 0.00 31.60 31.65 1spy h MET 45 CO -0.05 0.02 -0.92 0.00 1.06 0.00 0.00 176.91 177.01 1spy h ARG 46 N 0.00 0.24 -0.66 1.72 3.08 -0.74 -0.39 114.38 117.62 1spy h ARG 46 Ca -0.00 -0.41 0.19 0.00 0.07 0.00 0.00 59.98 59.83 1spy h ARG 46 Cb 0.38 0.15 -0.03 0.00 0.08 0.00 0.00 29.97 30.55 1spy h ARG 46 CO 0.00 1.19 0.81 0.52 -1.07 0.00 0.00 179.97 181.43 1spy h MET 47 N -0.45 0.00 -0.02 0.04 2.86 -1.31 2.03 114.93 118.07 1spy h MET 47 Ca -0.18 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.46 1spy h MET 47 Cb 1.59 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.25 1spy h MET 47 CO 0.09 0.00 -0.07 1.28 1.06 0.00 0.00 176.91 179.27 1spy n LEU 48 N -3.40 2.47 -0.60 1.22 4.32 -1.24 -4.95 117.00 114.82 1spy n LEU 48 Ca 0.14 -0.83 0.00 0.00 -0.02 0.00 0.00 56.01 55.30 1spy n LEU 48 Cb 1.04 -0.01 0.00 0.00 -1.62 0.00 0.00 43.42 42.83 1spy n LEU 48 CO 0.24 0.42 0.00 0.61 -1.22 0.00 0.00 177.39 177.43 1spy n GLY 49 N 1.32 0.58 2.93 -0.72 0.00 0.69 -5.09 105.19 104.89 1spy n GLY 49 Ca 0.14 -0.36 -0.13 0.00 0.00 0.00 0.00 46.02 45.68 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 -2.64 0.08 -0.42 1.61 1.11 -0.16 -4.99 119.66 114.24 1spy s GLN 50 Ca 0.00 0.16 0.04 0.00 0.01 0.00 0.00 55.36 55.58 1spy s GLN 50 Cb 0.00 -0.03 0.17 0.00 -1.01 0.00 0.00 33.01 32.14 1spy s GLN 50 CO 0.00 -0.06 0.44 0.54 0.01 0.00 0.00 175.29 176.22 1spy s ASN 51 N 0.36 0.73 0.46 5.90 4.22 -1.26 -2.96 114.94 122.38 1spy s ASN 51 Ca -0.03 -2.28 0.00 0.00 -2.14 0.00 0.00 52.86 48.41 1spy s ASN 51 Cb -0.04 0.41 0.00 0.00 1.28 0.00 0.00 41.25 42.90 1spy s ASN 51 CO -0.01 -0.17 0.00 -0.81 -2.04 0.00 0.00 177.10 174.06 1spy n PRO 52 N 3.33 0.23 -3.50 3.55 -0.04 -1.26 -5.06 135.00 132.24 1spy n PRO 52 Ca 0.21 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.48 1spy n PRO 52 Cb 0.48 0.00 -0.01 0.00 -0.04 0.00 0.00 33.50 33.93 1spy n PRO 52 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1spy s THR 53 N -0.46 3.76 -0.06 0.52 -4.23 -1.26 -5.05 115.64 108.87 1spy s THR 53 Ca 0.00 -1.10 -0.17 0.00 -1.18 0.00 0.00 61.69 59.24 1spy s THR 53 Cb 0.00 -3.29 -0.12 0.00 1.34 0.00 0.00 72.50 70.43 1spy s THR 53 CO 0.00 -0.14 0.68 1.55 -0.54 0.00 0.00 174.62 176.18 1spy h PRO 54 N 0.95 -0.28 -0.81 3.99 0.13 -2.00 -2.99 132.00 131.00 1spy h PRO 54 Ca -0.45 0.02 0.23 0.00 -0.87 0.00 0.00 66.00 64.94 1spy h PRO 54 Cb 1.26 0.06 -0.03 0.00 0.13 0.00 0.00 31.00 32.42 1spy h PRO 54 CO 0.53 0.04 0.63 1.49 -0.23 0.00 0.00 178.00 180.46 1spy h GLU 55 N -0.98 0.00 0.21 0.86 4.81 -1.99 -1.63 114.58 115.87 1spy h GLU 55 Ca -0.03 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.19 1spy h GLU 55 Cb 0.45 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.83 1spy h GLU 55 CO 0.05 0.00 -0.10 0.93 -0.73 0.00 0.00 179.01 179.16 1spy h GLU 56 N 0.00 -0.27 -0.34 1.92 4.39 -1.97 -1.39 114.58 116.91 1spy h GLU 56 Ca 0.38 0.02 0.07 0.00 0.34 0.00 0.00 59.36 60.17 1spy h GLU 56 Cb 1.65 0.06 -0.06 0.00 -0.10 0.00 0.00 28.75 30.30 1spy h GLU 56 CO -0.00 0.12 -0.04 -0.07 -1.16 0.00 0.00 179.01 177.86 1spy h LEU 57 N -0.89 -0.22 -1.28 1.33 4.07 -1.17 -0.79 115.31 116.37 1spy h LEU 57 Ca -0.03 0.09 -0.06 0.00 0.08 0.00 0.00 57.88 57.97 1spy h LEU 57 Cb 0.51 0.17 -0.01 0.00 1.08 0.00 0.00 40.66 42.40 1spy h LEU 57 CO 0.05 -0.07 -0.11 -0.61 -1.08 0.00 0.00 178.44 176.61 1spy h GLN 58 N 0.05 0.35 -0.16 1.13 5.75 -1.47 0.59 115.11 121.35 1spy h GLN 58 Ca 0.17 -0.09 -0.05 0.00 -0.15 0.00 0.00 58.65 58.53 1spy h GLN 58 Cb 0.24 -0.04 -0.01 0.00 1.07 0.00 0.00 27.48 28.74 1spy h GLN 58 CO -0.31 0.47 -0.12 1.49 -2.65 0.00 0.00 178.83 177.71 1spy h GLU 59 N 0.33 0.25 0.03 1.69 4.81 0.00 -2.55 114.58 119.14 1spy h GLU 59 Ca 0.07 -0.06 -0.38 0.00 -0.13 0.00 0.00 59.36 58.86 1spy h GLU 59 Cb 0.41 -0.03 -0.06 0.00 0.63 0.00 0.00 28.75 29.70 1spy h GLU 59 CO 0.02 0.38 -2.33 -1.33 -0.73 0.00 0.00 179.01 175.02 1spy n MET 60 N -4.28 0.68 0.14 1.92 2.81 -0.76 -4.42 117.12 113.21 1spy n MET 60 Ca -0.01 0.17 -0.14 0.00 -1.81 0.00 0.00 57.70 55.92 1spy n MET 60 Cb 0.26 -1.57 -0.06 0.00 -0.71 0.00 0.00 33.22 31.13 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 0.02 0.32 -1.58 2.02 2.04 0.16 0.18 117.51 120.67 1spy h ILE 61 Ca -0.53 0.00 0.49 0.00 1.00 0.00 0.00 64.86 65.81 1spy h ILE 61 Cb 1.96 0.32 -0.10 0.00 -0.74 0.00 0.00 36.82 38.25 1spy h ILE 61 CO -0.03 0.00 1.08 -0.78 0.00 0.00 0.00 178.15 178.42 1spy h ASP 62 N -0.58 0.12 0.71 1.72 1.82 -1.67 2.38 116.42 120.92 1spy h ASP 62 Ca 0.02 0.07 -0.05 0.00 -0.39 0.00 0.00 57.03 56.68 1spy h ASP 62 Cb 0.59 0.07 -0.01 0.00 0.68 0.00 0.00 39.33 40.66 1spy h ASP 62 CO -0.16 -0.10 -1.33 1.21 -1.61 0.00 0.00 179.24 177.25 1spy n GLU 63 N -4.35 0.62 -0.01 0.28 4.07 -0.28 -4.10 120.64 116.88 1spy n GLU 63 Ca 0.39 0.08 -0.15 0.00 -0.06 0.00 0.00 57.16 57.43 1spy n GLU 63 Cb 1.66 -1.76 -0.14 0.00 -0.06 0.00 0.00 31.44 31.15 1spy n GLU 63 CO 0.00 0.00 0.00 0.28 -0.06 0.00 0.00 177.13 177.35 1spy n VAL 64 N -2.65 1.70 0.48 6.31 0.31 0.69 -3.97 118.33 121.20 1spy n VAL 64 Ca -0.04 -0.73 -0.02 0.00 -0.01 0.00 0.00 64.34 63.54 1spy n VAL 64 Cb 0.64 -1.38 0.08 0.00 -0.91 0.00 0.00 33.84 32.26 1spy n VAL 64 CO 0.00 0.00 0.00 -0.90 -1.32 0.00 0.00 176.83 174.61 1spy n ASP 65 N -3.26 2.66 -0.60 4.52 5.68 0.47 -4.28 116.55 121.75 1spy n ASP 65 Ca -0.24 -2.32 0.00 0.00 -0.50 0.00 0.00 54.79 51.74 1spy n ASP 65 Cb 1.05 -0.57 0.01 0.00 -1.14 0.00 0.00 41.12 40.47 1spy n ASP 65 CO 0.00 0.00 0.00 1.21 -1.33 0.00 0.00 177.20 177.08 1spy n GLU 66 N 0.12 1.08 -0.00 0.11 4.07 -1.25 -3.55 120.64 121.22 1spy n GLU 66 Ca 0.11 -0.07 -0.00 0.00 -0.06 0.00 0.00 57.16 57.14 1spy n GLU 66 Cb 0.63 -1.45 -0.00 0.00 -0.06 0.00 0.00 31.44 30.56 1spy n GLU 66 CO 0.00 0.00 0.00 -0.25 -0.06 0.00 0.00 177.13 176.82 1spy n ASP 67 N 0.08 4.64 0.00 4.31 8.00 -1.26 -5.04 116.55 127.28 1spy n ASP 67 Ca 0.01 -0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.51 1spy n ASP 67 Cb 0.31 0.35 0.00 0.00 -0.02 0.00 0.00 41.12 41.76 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 3.14 0.98 2.70 0.44 0.00 -1.23 -5.11 105.19 106.11 1spy n GLY 68 Ca -0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 46.02 45.93 1spy n GLY 68 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1spy n SER 69 N 0.00 -2.06 -2.68 1.61 7.64 -1.26 -4.98 113.62 111.90 1spy n SER 69 Ca 0.00 -1.60 -0.11 0.00 1.01 0.00 0.00 58.87 58.17 1spy n SER 69 Cb 0.00 1.05 0.06 0.00 -1.01 0.00 0.00 64.21 64.31 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 2.61 -0.28 3.33 0.23 0.00 -1.26 -4.98 105.19 104.83 1spy n GLY 70 Ca 0.13 0.09 -0.09 0.00 0.00 0.00 0.00 46.02 46.14 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 -0.13 0.10 2.61 -4.23 -1.26 -2.94 115.64 106.54 1spy s THR 71 Ca 0.14 0.09 0.04 0.00 -1.18 0.00 0.00 61.69 60.78 1spy s THR 71 Cb -0.02 -0.68 -0.04 0.00 1.34 0.00 0.00 72.50 73.10 1spy s THR 71 CO 0.50 0.04 0.04 0.68 -0.54 0.00 0.00 174.62 175.34 1spy s VAL 72 N 1.64 4.20 0.39 2.29 -7.23 -1.01 -4.77 120.40 115.91 1spy s VAL 72 Ca -0.08 -0.96 0.08 0.00 -1.81 0.00 0.00 61.98 59.20 1spy s VAL 72 Cb -0.09 -3.03 -0.05 0.00 0.56 0.00 0.00 36.38 33.77 1spy s VAL 72 CO -0.14 0.08 0.14 1.51 -0.31 0.00 0.00 175.10 176.38 1spy s ASP 73 N -2.46 4.40 0.61 4.85 -4.77 -1.26 -1.10 116.67 116.94 1spy s ASP 73 Ca 0.27 -1.03 0.26 0.00 -3.30 0.00 0.00 52.55 48.76 1spy s ASP 73 Cb -0.12 -0.52 1.12 0.00 -1.09 0.00 0.00 42.92 42.31 1spy s ASP 73 CO 0.20 -0.45 1.56 0.15 0.70 0.00 0.00 175.17 177.33 1spy h PHE 74 N 1.53 0.00 0.24 2.11 3.04 -1.91 0.15 116.94 122.09 1spy h PHE 74 Ca -0.43 0.00 -0.01 0.00 3.98 0.00 0.00 57.97 61.51 1spy h PHE 74 Cb 1.25 0.00 0.00 0.00 2.56 0.00 0.00 35.95 39.76 1spy h PHE 74 CO 0.65 0.00 -0.11 0.22 -2.02 0.00 0.00 178.31 177.04 1spy h ASP 75 N 0.00 -0.27 0.01 0.41 1.82 -1.93 -3.09 116.42 113.38 1spy h ASP 75 Ca 0.31 -0.20 -0.00 0.00 -0.39 0.00 0.00 57.03 56.75 1spy h ASP 75 Cb 2.02 0.07 0.00 0.00 0.68 0.00 0.00 39.33 42.10 1spy h ASP 75 CO -0.00 0.24 -0.00 -0.33 -1.61 0.00 0.00 179.24 177.54 1spy h GLU 76 N -0.98 -0.01 -0.98 0.28 5.08 -1.37 -2.92 114.58 113.68 1spy h GLU 76 Ca -0.03 0.00 0.33 0.00 -1.00 0.00 0.00 59.36 58.66 1spy h GLU 76 Cb 0.45 0.00 -0.16 0.00 0.50 0.00 0.00 28.75 29.54 1spy h GLU 76 CO 0.05 0.47 0.43 0.35 -1.00 0.00 0.00 179.01 179.32 1spy h PHE 77 N -0.50 0.68 -0.31 4.33 3.57 -0.95 0.51 116.94 124.26 1spy h PHE 77 Ca -0.00 0.04 -0.11 0.00 3.53 0.00 0.00 57.97 61.43 1spy h PHE 77 Cb 0.49 -0.13 -0.01 0.00 2.79 0.00 0.00 35.95 39.09 1spy h PHE 77 CO 0.09 -0.31 -0.25 -0.07 -2.23 0.00 0.00 178.31 175.55 1spy h LEU 78 N 0.16 0.75 -1.00 0.59 3.38 -1.47 -2.25 115.31 115.47 1spy h LEU 78 Ca 0.72 -0.45 -0.06 0.00 0.09 0.00 0.00 57.88 58.18 1spy h LEU 78 Cb 1.70 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 42.22 1spy h LEU 78 CO -0.71 1.04 0.06 0.58 0.09 0.00 0.00 178.44 179.51 1spy h VAL 79 N 0.47 1.23 0.00 1.22 2.07 0.09 -2.23 116.25 119.10 1spy h VAL 79 Ca 0.06 -0.89 -0.12 0.00 0.82 0.00 0.00 66.70 66.56 1spy h VAL 79 Cb 0.81 0.79 -0.02 0.00 -1.52 0.00 0.00 31.29 31.35 1spy h VAL 79 CO 0.06 0.32 -0.58 0.24 0.02 0.00 0.00 177.57 177.64 1spy h MET 80 N 0.74 0.00 0.21 1.57 2.86 -0.83 -2.79 114.93 116.69 1spy h MET 80 Ca 0.16 0.00 -0.01 0.00 -2.06 0.00 0.00 59.70 57.79 1spy h MET 80 Cb 0.36 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.03 1spy h MET 80 CO 0.01 0.58 -0.10 0.52 1.06 0.00 0.00 176.91 178.98 1spy h MET 81 N 0.00 -0.27 -0.56 1.72 2.07 -0.94 -2.65 114.93 114.30 1spy h MET 81 Ca -0.01 0.02 0.16 0.00 -2.07 0.00 0.00 59.70 57.80 1spy h MET 81 Cb 1.05 0.06 -0.02 0.00 -1.87 0.00 0.00 31.60 30.82 1spy h MET 81 CO 0.07 -0.18 0.58 -0.39 1.07 0.00 0.00 176.91 178.07 1spy h VAL 82 N -0.67 0.33 0.00 -2.22 -1.51 -1.53 0.92 116.25 111.57 1spy h VAL 82 Ca -0.03 0.00 -0.10 0.00 -1.23 0.00 0.00 66.70 65.34 1spy h VAL 82 Cb 0.21 0.54 -0.01 0.00 -2.13 0.00 0.00 31.29 29.90 1spy h VAL 82 CO 0.05 0.00 -0.50 -0.09 -1.23 0.00 0.00 177.57 175.80 1spy h ARG 83 N 0.00 0.00 0.00 5.19 2.43 -1.49 -3.28 114.38 117.23 1spy h ARG 83 Ca 0.26 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.43 1spy h ARG 83 Cb 1.43 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.98 1spy h ARG 83 CO -0.00 0.50 -1.13 0.00 -1.51 0.00 0.00 179.97 177.83 1spy h MET 85 N 0.00 0.38 0.00 0.00 2.86 0.45 -3.21 114.93 115.40 1spy h MET 85 Ca 0.00 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1spy h MET 85 Cb 0.51 -0.08 0.00 0.00 0.06 0.00 0.00 31.60 32.08 1spy h MET 85 CO 0.00 0.25 -0.83 1.63 1.06 0.00 0.00 176.91 179.02 1spy n LYS 86 N -4.49 2.88 -1.38 1.72 5.02 -1.26 -5.10 118.16 115.55 1spy n LYS 86 Ca 0.18 0.00 0.17 0.00 -2.02 0.00 0.00 58.31 56.64 1spy n LYS 86 Cb 0.68 -0.91 -0.06 0.00 -0.02 0.00 0.00 35.03 34.71 1spy n LYS 86 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1spy n ASP 87 N -1.64 -7.89 -3.83 4.39 -0.08 -1.21 -4.82 116.55 101.46 1spy n ASP 87 Ca 0.00 0.98 -0.37 0.00 -1.51 0.00 0.00 54.79 53.90 1spy n ASP 87 Cb 0.33 -4.47 0.03 0.00 2.34 0.00 0.00 41.12 39.36 1spy n ASP 87 CO 0.00 0.00 0.00 -0.67 0.12 0.00 0.00 177.20 176.65 1spy n ASP 88 N -4.32 -4.91 -0.74 1.67 2.03 -1.26 -5.05 116.55 103.97 1spy n ASP 88 Ca -0.04 -1.11 0.13 0.00 0.52 0.00 0.00 54.79 54.29 1spy n ASP 88 Cb 0.67 -2.64 0.29 0.00 -0.72 0.00 0.00 41.12 38.72 1spy n ASP 88 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08