#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1spy s ASP 2 N 0.00 6.40 -0.29 6.12 1.11 -1.26 -5.07 116.67 123.67 1spy s ASP 2 Ca 0.00 0.47 -0.14 0.00 0.18 0.00 0.00 52.55 53.06 1spy s ASP 2 Cb 0.00 -2.10 0.14 0.00 1.07 0.00 0.00 42.92 42.04 1spy s ASP 2 CO 0.00 0.34 0.89 1.51 1.18 0.00 0.00 175.17 179.09 1spy s ASP 3 N -0.68 -0.70 -0.00 0.27 -4.77 -1.26 -5.03 116.67 104.49 1spy s ASP 3 Ca 0.15 1.02 0.05 0.00 -3.30 0.00 0.00 52.55 50.47 1spy s ASP 3 Cb -0.12 1.62 -0.07 0.00 -1.09 0.00 0.00 42.92 43.26 1spy s ASP 3 CO 0.04 -0.15 0.17 2.30 0.70 0.00 0.00 175.17 178.23 1spy n ILE 4 N 4.62 0.00 0.06 2.11 -6.64 -1.26 -4.61 119.36 113.64 1spy n ILE 4 Ca -0.14 -0.25 -0.14 0.00 -1.77 0.00 0.00 62.75 60.45 1spy n ILE 4 Cb 0.54 0.70 -0.14 0.00 -1.44 0.00 0.00 39.64 39.30 1spy n ILE 4 CO 0.00 0.00 0.00 1.88 -1.77 0.00 0.00 176.55 176.66 1spy h TYR 5 N 0.00 0.32 -1.12 4.28 0.05 -2.00 -3.31 116.97 115.19 1spy h TYR 5 Ca 0.00 -0.23 0.32 0.00 0.05 0.00 0.00 58.73 58.86 1spy h TYR 5 Cb 0.18 -0.01 -0.10 0.00 1.01 0.00 0.00 36.73 37.81 1spy h TYR 5 CO 0.00 1.24 0.72 0.87 -1.05 0.00 0.00 178.16 179.95 1spy h LYS 6 N 0.05 0.28 0.00 4.88 1.79 -2.00 2.05 116.57 123.63 1spy h LYS 6 Ca -0.18 -0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.28 1spy h LYS 6 Cb 1.96 -0.06 0.00 0.00 -1.58 0.00 0.00 32.23 32.54 1spy h LYS 6 CO 0.15 0.19 0.00 0.00 -1.08 0.00 0.00 179.45 178.71 1spy n ALA 7 N -2.49 2.47 0.11 3.86 0.00 -1.25 -3.18 120.51 120.03 1spy n ALA 7 Ca 0.29 -0.16 -0.24 0.00 0.00 0.00 0.00 53.44 53.33 1spy n ALA 7 Cb 1.05 -1.44 -0.15 0.00 0.00 0.00 0.00 19.45 18.91 1spy n ALA 7 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1spy h ALA 8 N 3.60 -0.08 0.00 0.00 0.00 0.32 -3.21 119.26 119.89 1spy h ALA 8 Ca 0.00 -0.90 -0.22 0.00 0.00 0.00 0.00 54.91 53.79 1spy h ALA 8 Cb 0.05 0.24 -0.03 0.00 0.00 0.00 0.00 17.79 18.04 1spy h ALA 8 CO 0.00 0.70 -1.12 0.28 0.00 0.00 0.00 179.25 179.12 1spy h VAL 9 N 0.02 1.51 0.00 0.00 2.07 -1.60 -3.26 116.25 114.99 1spy h VAL 9 Ca -0.26 -3.23 -0.05 0.00 0.82 0.00 0.00 66.70 63.98 1spy h VAL 9 Cb 2.05 2.74 -0.01 0.00 -1.52 0.00 0.00 31.29 34.55 1spy h VAL 9 CO 0.23 0.86 -0.24 -0.08 0.02 0.00 0.00 177.57 178.35 1spy h GLU 10 N 0.00 0.00 -0.17 1.57 4.81 -1.67 -2.51 114.58 116.61 1spy h GLU 10 Ca -0.06 0.00 -0.13 0.00 -0.13 0.00 0.00 59.36 59.04 1spy h GLU 10 Cb 1.80 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 31.17 1spy h GLU 10 CO 0.12 0.24 -0.45 1.96 -0.73 0.00 0.00 179.01 180.14 1spy h GLN 11 N 0.00 0.42 -6.36 1.92 4.20 -1.60 -3.42 115.11 110.27 1spy h GLN 11 Ca -0.00 -0.23 -0.55 0.00 0.06 0.00 0.00 58.65 57.94 1spy h GLN 11 Cb 0.45 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.23 1spy h GLN 11 CO 0.03 0.79 0.65 -0.51 -0.67 0.00 0.00 178.83 179.12 1spy s LEU 12 N -8.33 4.31 0.77 1.46 1.43 -0.95 -5.02 118.68 112.35 1spy s LEU 12 Ca -0.06 1.86 -0.10 0.00 -1.03 0.00 0.00 54.13 54.80 1spy s LEU 12 Cb 0.12 -3.56 0.08 0.00 0.03 0.00 0.00 46.19 42.86 1spy s LEU 12 CO 0.81 -0.54 1.11 0.42 0.23 0.00 0.00 176.35 178.38 1spy s THR 13 N 1.87 2.13 0.58 5.49 -4.23 -1.26 -4.76 115.64 115.45 1spy s THR 13 Ca 0.56 -0.14 0.30 0.00 -1.18 0.00 0.00 61.69 61.24 1spy s THR 13 Cb -0.26 -2.99 0.35 0.00 1.34 0.00 0.00 72.50 70.95 1spy s THR 13 CO 0.24 0.00 2.24 -0.33 -0.54 0.00 0.00 174.62 176.23 1spy h GLU 14 N -0.88 0.00 0.00 3.99 5.08 -1.97 -0.33 114.58 120.47 1spy h GLU 14 Ca -0.45 0.00 -0.19 0.00 -1.00 0.00 0.00 59.36 57.72 1spy h GLU 14 Cb 1.31 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.54 1spy h GLU 14 CO 0.61 0.01 -0.93 1.49 -1.00 0.00 0.00 179.01 179.19 1spy h GLU 15 N 0.00 0.00 0.16 2.33 4.22 -2.01 -3.20 114.58 116.07 1spy h GLU 15 Ca -0.00 0.00 -0.33 0.00 0.08 0.00 0.00 59.36 59.11 1spy h GLU 15 Cb 0.03 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.29 1spy h GLU 15 CO 0.00 0.87 -1.64 1.96 -2.18 0.00 0.00 179.01 178.03 1spy h GLN 16 N 0.00 0.34 -0.09 1.92 4.20 -1.57 -3.36 115.11 116.54 1spy h GLN 16 Ca -0.02 -0.57 0.01 0.00 0.06 0.00 0.00 58.65 58.12 1spy h GLN 16 Cb 1.70 0.21 -0.01 0.00 0.30 0.00 0.00 27.48 29.68 1spy h GLN 16 CO 0.11 1.23 0.04 -0.22 -0.67 0.00 0.00 178.83 179.32 1spy h LYS 17 N 0.09 0.08 -1.30 1.46 3.64 -1.22 -1.69 116.57 117.63 1spy h LYS 17 Ca -0.29 -0.00 0.38 0.00 -1.27 0.00 0.00 60.65 59.46 1spy h LYS 17 Cb 2.07 -0.02 -0.05 0.00 -0.41 0.00 0.00 32.23 33.82 1spy h LYS 17 CO 0.18 0.05 0.99 -0.91 -2.27 0.00 0.00 179.45 177.49 1spy h ASN 18 N 0.08 0.00 -0.38 4.20 2.35 -1.70 0.45 115.58 120.58 1spy h ASN 18 Ca 0.04 0.00 -0.11 0.00 -0.55 0.00 0.00 56.30 55.68 1spy h ASN 18 Cb 0.01 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.37 1spy h ASN 18 CO -0.03 0.00 -0.19 -0.08 -1.65 0.00 0.00 177.43 175.48 1spy h GLU 19 N 0.00 0.81 -0.34 0.81 4.81 -1.47 -2.89 114.58 116.31 1spy h GLU 19 Ca 0.62 -0.35 -0.17 0.00 -0.13 0.00 0.00 59.36 59.32 1spy h GLU 19 Cb 2.59 -0.02 -0.00 0.00 0.63 0.00 0.00 28.75 31.95 1spy h GLU 19 CO -0.01 0.98 -0.45 0.74 -0.73 0.00 0.00 179.01 179.54 1spy h PHE 20 N 0.61 1.11 -0.99 0.92 0.04 -0.16 -3.09 116.94 115.38 1spy h PHE 20 Ca 0.09 -0.36 0.08 0.00 2.80 0.00 0.00 57.97 60.58 1spy h PHE 20 Cb 0.74 -0.22 -0.07 0.00 2.20 0.00 0.00 35.95 38.60 1spy h PHE 20 CO 0.06 1.19 0.64 -0.22 -0.60 0.00 0.00 178.31 179.37 1spy h LYS 21 N 0.72 1.06 0.00 1.51 3.64 -1.36 0.13 116.57 122.28 1spy h LYS 21 Ca 0.04 -0.06 0.00 0.00 -1.27 0.00 0.00 60.65 59.36 1spy h LYS 21 Cb 1.05 -0.24 0.00 0.00 -0.41 0.00 0.00 32.23 32.63 1spy h LYS 21 CO 0.11 0.70 0.00 0.00 -2.27 0.00 0.00 179.45 177.99 1spy h ALA 22 N 1.49 1.00 -0.01 5.00 0.00 -1.42 -0.92 119.26 124.40 1spy h ALA 22 Ca 0.45 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.36 1spy h ALA 22 Cb 0.29 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.08 1spy h ALA 22 CO -0.20 0.00 -0.61 0.00 0.00 0.00 0.00 179.25 178.44 1spy n ALA 23 N -1.97 3.82 -0.11 0.00 0.00 0.35 -4.36 120.51 118.25 1spy n ALA 23 Ca -0.00 -0.56 -0.18 0.00 0.00 0.00 0.00 53.44 52.69 1spy n ALA 23 Cb 0.18 -0.68 -0.09 0.00 0.00 0.00 0.00 19.45 18.86 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 -0.65 0.00 0.28 0.00 7.35 -0.56 -4.37 117.46 119.51 1spy n PHE 24 Ca 0.06 0.00 0.03 0.00 -0.76 0.00 0.00 57.45 56.78 1spy n PHE 24 Cb 0.36 -0.79 0.16 0.00 0.35 0.00 0.00 39.48 39.56 1spy n PHE 24 CO 0.00 0.00 0.00 -3.47 -0.76 0.00 0.00 176.76 172.53 1spy n ASP 25 N -3.44 0.00 0.00 -2.13 2.03 -0.42 -2.18 116.55 110.41 1spy n ASP 25 Ca -0.39 0.36 0.12 0.00 0.52 0.00 0.00 54.79 55.40 1spy n ASP 25 Cb 0.85 -0.41 0.69 0.00 -0.72 0.00 0.00 41.12 41.54 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 -1.41 0.00 -2.69 5.18 5.41 -1.26 -3.78 119.36 120.81 1spy n ILE 26 Ca 0.02 0.00 -0.07 0.00 1.00 0.00 0.00 62.75 63.70 1spy n ILE 26 Cb 0.07 -0.64 0.09 0.00 -0.71 0.00 0.00 39.64 38.45 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 -1.00 -1.24 0.11 1.39 3.72 -0.93 -4.92 117.46 114.59 1spy n PHE 27 Ca 0.17 -2.20 0.08 0.00 -0.05 0.00 0.00 57.45 55.46 1spy n PHE 27 Cb 0.08 0.94 0.25 0.00 -0.94 0.00 0.00 39.48 39.81 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 -0.46 1.06 1.62 -4.37 0.31 -1.25 -4.20 118.33 111.04 1spy n VAL 28 Ca 0.00 -0.80 0.06 0.00 -0.01 0.00 0.00 64.34 63.60 1spy n VAL 28 Cb 0.84 0.18 0.38 0.00 -0.91 0.00 0.00 33.84 34.33 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 0.92 0.00 -0.10 7.52 -0.00 -1.26 -3.57 117.00 120.50 1spy n LEU 29 Ca 0.19 0.00 -0.17 0.00 -0.00 0.00 0.00 56.01 56.02 1spy n LEU 29 Cb 0.58 0.00 -0.08 0.00 -0.00 0.00 0.00 43.42 43.92 1spy n LEU 29 CO 0.15 0.00 -0.56 0.61 -0.00 0.00 0.00 177.39 177.59 1spy n GLY 30 N 0.46 -0.83 0.00 1.47 0.00 -1.26 -4.97 105.19 100.06 1spy n GLY 30 Ca 0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.12 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 -3.59 0.00 -1.49 4.61 0.00 -1.16 -4.88 120.51 114.00 1spy n ALA 31 Ca -0.26 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.18 1spy n ALA 31 Cb 0.58 0.00 0.00 0.00 0.00 0.00 0.00 19.45 20.03 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 0.00 0.00 -2.96 0.00 2.13 -1.26 -4.90 120.64 113.65 1spy n GLU 32 Ca 0.00 -0.66 -0.15 0.00 0.66 0.00 0.00 57.16 57.00 1spy n GLU 32 Cb 0.00 -0.46 -0.00 0.00 0.27 0.00 0.00 31.44 31.25 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 0.00 -1.41 -3.25 4.31 2.03 -1.26 -4.93 116.55 112.04 1spy n ASP 33 Ca 0.00 -3.04 -0.23 0.00 0.52 0.00 0.00 54.79 52.04 1spy n ASP 33 Cb 0.58 0.67 0.01 0.00 -0.72 0.00 0.00 41.12 41.66 1spy n ASP 33 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1spy n GLY 34 N 1.46 -0.50 3.39 0.27 0.00 -1.26 -4.96 105.19 103.59 1spy n GLY 34 Ca 0.15 0.11 -0.25 0.00 0.00 0.00 0.00 46.02 46.04 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 -1.88 2.08 -0.16 0.00 -4.36 -1.02 -2.98 121.20 112.88 1spy s ILE 36 Ca 0.19 -2.22 -0.29 0.00 -0.26 0.00 0.00 60.65 58.07 1spy s ILE 36 Cb -0.07 -2.48 -0.01 0.00 1.25 0.00 0.00 42.46 41.15 1spy s ILE 36 CO 0.09 -0.30 1.15 -0.94 0.24 0.00 0.00 174.94 175.19 1spy s SER 37 N -3.52 7.05 0.61 4.36 1.04 -1.26 -2.23 113.70 119.75 1spy s SER 37 Ca 0.30 1.60 0.25 0.00 0.48 0.00 0.00 55.95 58.58 1spy s SER 37 Cb 0.01 -2.54 1.03 0.00 0.10 0.00 0.00 66.02 64.62 1spy s SER 37 CO 0.14 -0.66 1.48 0.71 0.98 0.00 0.00 173.24 175.89 1spy h THR 38 N 5.34 0.10 0.00 2.02 1.35 -1.75 1.97 112.91 121.94 1spy h THR 38 Ca -0.26 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.60 1spy h THR 38 Cb 1.11 0.23 0.00 0.00 -1.73 0.00 0.00 68.15 67.75 1spy h THR 38 CO 0.94 0.00 -0.01 0.29 -0.25 0.00 0.00 175.52 176.50 1spy n LYS 39 N -3.26 0.22 -0.07 4.72 5.02 -1.26 -3.59 118.16 119.94 1spy n LYS 39 Ca 0.14 0.18 -0.07 0.00 -2.02 0.00 0.00 58.31 56.54 1spy n LYS 39 Cb 1.14 -1.75 -0.15 0.00 -0.02 0.00 0.00 35.03 34.24 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 -2.14 0.67 -0.41 1.97 -0.00 0.67 -4.29 120.64 117.11 1spy n GLU 40 Ca 0.06 0.04 0.33 0.00 -0.00 0.00 0.00 57.16 57.59 1spy n GLU 40 Cb 0.42 -1.58 0.61 0.00 -0.00 0.00 0.00 31.44 30.88 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 0.30 -0.36 -1.84 6.46 -1.54 -0.67 115.31 117.66 1spy h LEU 41 Ca -0.43 0.14 0.04 0.00 -0.12 0.00 0.00 57.88 57.51 1spy h LEU 41 Cb 2.04 0.12 -0.07 0.00 -0.73 0.00 0.00 40.66 42.03 1spy h LEU 41 CO 0.04 -0.16 -0.42 1.23 -0.62 0.00 0.00 178.44 178.51 1spy h GLY 42 N 0.15 -1.25 0.41 3.75 0.00 -1.77 0.58 103.07 104.93 1spy h GLY 42 Ca 0.78 0.77 0.12 0.00 0.00 0.00 0.00 47.33 49.00 1spy h GLY 42 CO -0.44 -0.27 0.50 0.50 0.00 0.00 0.00 176.54 176.84 1spy h LYS 43 N -0.27 0.76 -0.52 4.80 1.79 -1.42 -0.95 116.57 120.76 1spy h LYS 43 Ca 0.06 -0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.49 1spy h LYS 43 Cb 0.43 -0.17 -0.03 0.00 -1.58 0.00 0.00 32.23 30.89 1spy h LYS 43 CO -0.48 0.50 0.34 0.28 -1.08 0.00 0.00 179.45 179.01 1spy h VAL 44 N 0.78 1.14 -0.63 0.50 2.07 -0.64 0.64 116.25 120.12 1spy h VAL 44 Ca 0.45 -0.26 0.09 0.00 0.82 0.00 0.00 66.70 67.79 1spy h VAL 44 Cb 0.50 0.38 -0.07 0.00 -1.52 0.00 0.00 31.29 30.58 1spy h VAL 44 CO -0.29 0.13 0.27 0.24 0.02 0.00 0.00 177.57 177.94 1spy h MET 45 N 0.70 0.47 -0.00 1.57 2.86 0.14 0.19 114.93 120.86 1spy h MET 45 Ca 0.19 -0.03 0.00 0.00 -2.06 0.00 0.00 59.70 57.80 1spy h MET 45 Cb -0.07 -0.11 0.00 0.00 0.06 0.00 0.00 31.60 31.48 1spy h MET 45 CO -0.04 0.31 -0.05 2.89 1.06 0.00 0.00 176.91 181.08 1spy n ARG 46 N -4.94 0.55 0.09 1.72 1.85 -0.95 -2.39 116.66 112.59 1spy n ARG 46 Ca 0.09 -0.08 -0.23 0.00 -1.00 0.00 0.00 57.85 56.62 1spy n ARG 46 Cb 0.25 -1.50 -0.15 0.00 -1.05 0.00 0.00 32.46 30.01 1spy n ARG 46 CO 0.00 0.00 0.00 0.52 -0.01 0.00 0.00 177.63 178.14 1spy h MET 47 N 0.21 0.42 0.00 2.89 2.86 0.17 -3.31 114.93 118.16 1spy h MET 47 Ca 0.00 -0.71 -0.05 0.00 -2.06 0.00 0.00 59.70 56.88 1spy h MET 47 Cb 0.30 0.26 -0.01 0.00 0.06 0.00 0.00 31.60 32.22 1spy h MET 47 CO 0.00 1.34 -0.35 1.25 1.06 0.00 0.00 176.91 180.21 1spy h LEU 48 N 0.02 0.00 0.00 1.22 7.12 -1.44 -3.48 115.31 118.75 1spy h LEU 48 Ca -0.29 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.72 1spy h LEU 48 Cb 2.03 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 42.16 1spy h LEU 48 CO 0.19 0.21 0.00 0.61 -0.13 0.00 0.00 178.44 179.32 1spy n GLY 49 N 1.17 3.31 3.15 3.75 0.00 -1.14 -5.12 105.19 110.32 1spy n GLY 49 Ca 0.02 -0.55 -0.37 0.00 0.00 0.00 0.00 46.02 45.13 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 0.01 -2.98 1.61 1.13 -1.01 -4.69 117.38 111.45 1spy n GLN 50 Ca 0.00 0.01 -0.16 0.00 -1.94 0.00 0.00 57.00 54.91 1spy n GLN 50 Cb 0.00 -1.16 -0.00 0.00 0.11 0.00 0.00 30.24 29.19 1spy n GLN 50 CO 0.00 0.00 0.00 0.27 -1.44 0.00 0.00 177.06 175.89 1spy n ASN 51 N 2.41 -1.08 -4.77 1.08 6.94 -1.26 -2.71 115.26 115.87 1spy n ASN 51 Ca 0.03 -3.09 -0.30 0.00 -0.02 0.00 0.00 54.58 51.20 1spy n ASN 51 Cb 0.53 0.53 0.10 0.00 -2.36 0.00 0.00 39.78 38.58 1spy n ASN 51 CO 0.00 0.00 0.00 -2.16 -1.03 0.00 0.00 177.26 174.07 1spy s PRO 52 N -0.57 1.89 0.23 -0.53 0.04 -1.26 -5.02 135.00 129.78 1spy s PRO 52 Ca 0.33 0.79 -0.23 0.00 0.04 0.00 0.00 61.00 61.93 1spy s PRO 52 Cb 0.24 -1.88 -0.09 0.00 0.04 0.00 0.00 34.50 32.81 1spy s PRO 52 CO -0.14 -1.80 0.79 0.99 0.04 0.00 0.00 177.00 176.88 1spy s THR 53 N -3.04 4.43 0.13 1.26 2.01 -1.26 -4.97 115.64 114.20 1spy s THR 53 Ca 0.61 1.52 -0.11 0.00 0.31 0.00 0.00 61.69 64.02 1spy s THR 53 Cb -0.16 -3.97 -0.09 0.00 0.01 0.00 0.00 72.50 68.29 1spy s THR 53 CO 0.55 0.28 1.40 1.55 -0.69 0.00 0.00 174.62 177.72 1spy h PRO 54 N 3.61 0.87 -0.30 4.92 0.13 -1.99 -2.13 132.00 137.10 1spy h PRO 54 Ca -0.47 -0.56 0.09 0.00 -0.87 0.00 0.00 66.00 64.18 1spy h PRO 54 Cb 1.20 0.07 -0.01 0.00 0.13 0.00 0.00 31.00 32.39 1spy h PRO 54 CO 0.65 1.20 0.25 0.93 -0.23 0.00 0.00 178.00 180.80 1spy h GLU 55 N 0.66 0.00 0.08 0.86 5.08 -2.02 -1.73 114.58 117.51 1spy h GLU 55 Ca 0.01 0.00 -0.34 0.00 -1.00 0.00 0.00 59.36 58.03 1spy h GLU 55 Cb 1.18 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 30.40 1spy h GLU 55 CO 0.13 0.00 -1.87 0.39 -1.00 0.00 0.00 179.01 176.65 1spy n GLU 56 N -4.17 0.71 0.16 2.33 1.02 -1.13 -4.21 120.64 115.35 1spy n GLU 56 Ca 0.04 0.28 -0.14 0.00 -0.02 0.00 0.00 57.16 57.32 1spy n GLU 56 Cb 0.41 -1.75 -0.07 0.00 -0.02 0.00 0.00 31.44 30.01 1spy n GLU 56 CO 0.00 0.00 0.00 -0.07 1.18 0.00 0.00 177.13 178.24 1spy h LEU 57 N 0.05 -0.34 -0.73 -4.62 3.38 -0.65 -2.47 115.31 109.92 1spy h LEU 57 Ca -0.37 0.02 0.07 0.00 0.09 0.00 0.00 57.88 57.69 1spy h LEU 57 Cb 2.03 0.10 -0.10 0.00 0.09 0.00 0.00 40.66 42.78 1spy h LEU 57 CO 0.09 -0.23 -0.56 -0.61 0.09 0.00 0.00 178.44 177.22 1spy h GLN 58 N -0.36 -0.16 0.00 1.13 5.75 -1.58 0.24 115.11 120.14 1spy h GLN 58 Ca -0.03 0.01 0.03 0.00 -0.15 0.00 0.00 58.65 58.52 1spy h GLN 58 Cb 0.30 0.04 -0.05 0.00 1.07 0.00 0.00 27.48 28.83 1spy h GLN 58 CO 0.03 -0.11 -0.38 0.93 -2.65 0.00 0.00 178.83 176.66 1spy h GLU 59 N -0.17 -0.52 -0.81 1.69 4.39 -1.71 -1.18 114.58 116.28 1spy h GLU 59 Ca 0.12 0.04 0.17 0.00 0.34 0.00 0.00 59.36 60.02 1spy h GLU 59 Cb 0.47 0.12 -0.11 0.00 -0.10 0.00 0.00 28.75 29.14 1spy h GLU 59 CO -0.77 -0.35 0.33 1.98 -1.16 0.00 0.00 179.01 179.05 1spy h MET 60 N -0.54 0.42 -0.40 2.33 4.05 -0.72 -0.24 114.93 119.84 1spy h MET 60 Ca 0.05 -0.03 0.01 0.00 -0.28 0.00 0.00 59.70 59.46 1spy h MET 60 Cb 0.62 -0.09 -0.02 0.00 -0.80 0.00 0.00 31.60 31.30 1spy h MET 60 CO -0.30 0.28 0.24 0.82 0.23 0.00 0.00 176.91 178.19 1spy h ILE 61 N 0.43 1.06 0.00 1.77 2.04 0.56 0.71 117.51 124.09 1spy h ILE 61 Ca 0.47 -0.17 0.00 0.00 1.00 0.00 0.00 64.86 66.16 1spy h ILE 61 Cb 0.78 0.52 0.00 0.00 -0.74 0.00 0.00 36.82 37.38 1spy h ILE 61 CO -0.45 0.09 0.00 0.47 0.00 0.00 0.00 178.15 178.26 1spy n ASP 62 N -4.85 0.00 -0.09 1.72 8.00 -0.21 -0.54 116.55 120.59 1spy n ASP 62 Ca 0.01 -0.06 -0.17 0.00 0.71 0.00 0.00 54.79 55.28 1spy n ASP 62 Cb 0.05 -0.24 -0.07 0.00 -0.02 0.00 0.00 41.12 40.84 1spy n ASP 62 CO 0.00 0.00 0.00 1.21 -0.39 0.00 0.00 177.20 178.02 1spy n GLU 63 N -1.24 0.38 0.07 -1.24 2.13 -0.13 -4.67 120.64 115.94 1spy n GLU 63 Ca 0.09 0.14 -0.23 0.00 0.66 0.00 0.00 57.16 57.83 1spy n GLU 63 Cb 0.13 -1.17 -0.15 0.00 0.27 0.00 0.00 31.44 30.52 1spy n GLU 63 CO 0.00 0.00 0.00 -0.24 -0.41 0.00 0.00 177.13 176.48 1spy h VAL 64 N -0.46 1.09 -0.94 6.31 3.04 0.33 -3.37 116.25 122.24 1spy h VAL 64 Ca -0.42 -2.53 -0.73 0.00 -1.01 0.00 0.00 66.70 62.00 1spy h VAL 64 Cb 1.43 2.86 -0.10 0.00 -2.01 0.00 0.00 31.29 33.47 1spy h VAL 64 CO -0.21 0.80 2.57 -0.67 -1.01 0.00 0.00 177.57 179.06 1spy n ASP 65 N -3.74 6.67 0.05 3.17 2.03 0.30 -4.64 116.55 120.38 1spy n ASP 65 Ca -0.22 -3.01 -0.13 0.00 0.52 0.00 0.00 54.79 51.94 1spy n ASP 65 Cb 1.02 -1.46 -0.03 0.00 -0.72 0.00 0.00 41.12 39.93 1spy n ASP 65 CO 0.00 0.00 0.00 -0.08 -1.92 0.00 0.00 177.20 175.20 1spy h GLU 66 N 5.21 0.48 0.08 -0.67 4.57 -1.75 -3.25 114.58 119.26 1spy h GLU 66 Ca 0.61 -0.46 -0.34 0.00 -1.18 0.00 0.00 59.36 57.98 1spy h GLU 66 Cb 0.45 0.12 -0.03 0.00 -0.16 0.00 0.00 28.75 29.13 1spy h GLU 66 CO 1.62 1.10 -1.89 -0.40 -1.18 0.00 0.00 179.01 178.26 1spy n ASP 67 N -3.81 1.70 -0.34 1.04 5.68 -1.26 -4.06 116.55 115.49 1spy n ASP 67 Ca -0.06 0.28 0.17 0.00 -0.50 0.00 0.00 54.79 54.68 1spy n ASP 67 Cb 0.79 -0.59 0.39 0.00 -1.14 0.00 0.00 41.12 40.56 1spy n ASP 67 CO 0.00 0.00 0.00 1.23 -1.33 0.00 0.00 177.20 177.10 1spy h GLY 68 N 1.93 1.74 -1.38 6.12 0.00 -1.76 -3.45 103.07 106.27 1spy h GLY 68 Ca -0.38 -0.31 -0.30 0.00 0.00 0.00 0.00 47.33 46.35 1spy h GLY 68 CO 0.09 -0.16 -0.32 -1.26 0.00 0.00 0.00 176.54 174.88 1spy n SER 69 N -4.80 -4.62 0.00 0.19 2.88 -1.23 -3.41 113.62 102.65 1spy n SER 69 Ca 0.25 0.18 0.00 0.00 -1.33 0.00 0.00 58.87 57.97 1spy n SER 69 Cb 0.71 -3.58 0.00 0.00 -0.75 0.00 0.00 64.21 60.59 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 -1.10 1.98 3.30 0.46 0.00 -1.26 -5.08 105.19 103.49 1spy n GLY 70 Ca -0.16 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.75 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 0.39 2.61 -4.23 -1.22 -2.03 115.64 109.14 1spy s THR 71 Ca 0.00 0.07 0.08 0.00 -1.18 0.00 0.00 61.69 60.65 1spy s THR 71 Cb 0.00 -0.62 -0.03 0.00 1.34 0.00 0.00 72.50 73.19 1spy s THR 71 CO 0.00 0.03 0.28 0.68 -0.54 0.00 0.00 174.62 175.06 1spy s VAL 72 N 1.11 2.82 0.16 2.29 -7.23 -0.95 -4.34 120.40 114.27 1spy s VAL 72 Ca -0.07 -1.49 0.01 0.00 -1.81 0.00 0.00 61.98 58.62 1spy s VAL 72 Cb -0.07 -3.03 -0.04 0.00 0.56 0.00 0.00 36.38 33.80 1spy s VAL 72 CO -0.10 -0.07 0.02 1.51 -0.31 0.00 0.00 175.10 176.16 1spy s ASP 73 N -4.01 0.93 0.60 4.85 -4.77 -1.26 -2.42 116.67 110.59 1spy s ASP 73 Ca 0.43 -1.19 0.30 0.00 -3.30 0.00 0.00 52.55 48.79 1spy s ASP 73 Cb -0.02 0.17 1.18 0.00 -1.09 0.00 0.00 42.92 43.16 1spy s ASP 73 CO 0.26 -0.62 1.51 0.15 0.70 0.00 0.00 175.17 177.16 1spy h PHE 74 N 2.74 0.00 -0.10 2.11 3.57 -1.95 0.67 116.94 123.99 1spy h PHE 74 Ca -0.36 0.00 -0.10 0.00 3.53 0.00 0.00 57.97 61.04 1spy h PHE 74 Cb 1.20 0.00 0.00 0.00 2.79 0.00 0.00 35.95 39.95 1spy h PHE 74 CO 0.50 0.00 -0.33 0.22 -2.23 0.00 0.00 178.31 176.47 1spy h ASP 75 N 0.00 0.46 0.00 0.41 1.82 -1.96 -2.99 116.42 114.16 1spy h ASP 75 Ca 0.46 -0.61 -0.06 0.00 -0.39 0.00 0.00 57.03 56.43 1spy h ASP 75 Cb 2.50 -0.13 -0.01 0.00 0.68 0.00 0.00 39.33 42.37 1spy h ASP 75 CO -0.00 0.99 -0.39 -0.33 -1.61 0.00 0.00 179.24 177.90 1spy h GLU 76 N -0.05 0.00 -1.00 0.28 4.39 -0.19 -3.28 114.58 114.73 1spy h GLU 76 Ca -0.01 0.00 0.33 0.00 0.34 0.00 0.00 59.36 60.02 1spy h GLU 76 Cb 0.95 0.00 -0.15 0.00 -0.10 0.00 0.00 28.75 29.45 1spy h GLU 76 CO 0.07 0.66 0.55 0.35 -1.16 0.00 0.00 179.01 179.47 1spy h PHE 77 N -1.00 0.88 -0.26 4.33 3.57 -0.86 0.38 116.94 123.98 1spy h PHE 77 Ca -0.09 0.04 -0.01 0.00 3.53 0.00 0.00 57.97 61.44 1spy h PHE 77 Cb 0.80 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 39.30 1spy h PHE 77 CO 0.11 -0.22 0.12 -0.07 -2.23 0.00 0.00 178.31 176.02 1spy h LEU 78 N 0.28 0.34 -0.14 0.59 3.38 -1.65 -2.06 115.31 116.05 1spy h LEU 78 Ca 0.74 -0.13 -0.03 0.00 0.09 0.00 0.00 57.88 58.55 1spy h LEU 78 Cb 1.72 -0.09 -0.00 0.00 0.09 0.00 0.00 40.66 42.38 1spy h LEU 78 CO -0.63 0.38 -0.05 0.58 0.09 0.00 0.00 178.44 178.81 1spy h VAL 79 N 0.28 1.30 -0.14 1.22 2.07 -0.44 -2.60 116.25 117.95 1spy h VAL 79 Ca 0.09 -1.03 0.04 0.00 0.82 0.00 0.00 66.70 66.62 1spy h VAL 79 Cb 0.13 1.70 -0.01 0.00 -1.52 0.00 0.00 31.29 31.59 1spy h VAL 79 CO -0.01 0.30 0.23 0.24 0.02 0.00 0.00 177.57 178.35 1spy h MET 80 N -0.05 0.00 0.03 1.57 2.86 -0.79 -2.52 114.93 116.04 1spy h MET 80 Ca 0.03 0.00 -0.00 0.00 -2.06 0.00 0.00 59.70 57.67 1spy h MET 80 Cb 0.49 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.15 1spy h MET 80 CO 0.02 0.00 -0.02 0.52 1.06 0.00 0.00 176.91 178.49 1spy h MET 81 N 0.00 -0.04 0.00 1.72 2.07 -1.00 -3.26 114.93 114.42 1spy h MET 81 Ca 0.07 0.00 0.00 0.00 -2.07 0.00 0.00 59.70 57.70 1spy h MET 81 Cb 0.52 0.01 0.00 0.00 -1.87 0.00 0.00 31.60 30.26 1spy h MET 81 CO -0.00 0.30 0.33 -0.39 1.07 0.00 0.00 176.91 178.21 1spy h VAL 82 N -1.00 0.00 0.62 -2.22 -1.51 -1.16 -2.23 116.25 108.75 1spy h VAL 82 Ca -0.00 0.00 -0.03 0.00 -1.23 0.00 0.00 66.70 65.44 1spy h VAL 82 Cb 0.36 0.59 0.01 0.00 -2.13 0.00 0.00 31.29 30.12 1spy h VAL 82 CO 0.01 0.00 -0.30 -0.09 -1.23 0.00 0.00 177.57 175.96 1spy h ARG 83 N 0.00 -0.80 0.00 5.19 2.43 -1.50 -3.42 114.38 116.29 1spy h ARG 83 Ca 0.00 0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.22 1spy h ARG 83 Cb 0.65 0.18 0.00 0.00 -0.42 0.00 0.00 29.97 30.38 1spy h ARG 83 CO 0.00 -0.53 0.00 0.00 -1.51 0.00 0.00 179.97 177.93 1spy n MET 85 N 0.00 -1.92 -3.05 0.00 2.81 -1.19 -2.73 117.12 111.04 1spy n MET 85 Ca 0.00 0.76 -0.01 0.00 -1.81 0.00 0.00 57.70 56.64 1spy n MET 85 Cb 0.00 -5.31 0.00 0.00 -0.71 0.00 0.00 33.22 27.20 1spy n MET 85 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11 1spy n LYS 86 N -2.70 -1.39 0.00 0.03 4.76 -1.26 -4.69 118.16 112.91 1spy n LYS 86 Ca -0.17 1.54 0.00 0.00 -2.87 0.00 0.00 58.31 56.80 1spy n LYS 86 Cb 0.61 -5.75 0.00 0.00 -1.84 0.00 0.00 35.03 28.05 1spy n LYS 86 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 1spy n ASP 87 N -1.68 -0.63 0.02 4.39 2.03 -1.11 -2.91 116.55 116.66 1spy n ASP 87 Ca 0.01 0.00 0.13 0.00 0.52 0.00 0.00 54.79 55.44 1spy n ASP 87 Cb 0.50 0.00 0.34 0.00 -0.72 0.00 0.00 41.12 41.23 1spy n ASP 87 CO 0.00 0.00 0.00 0.47 -1.92 0.00 0.00 177.20 175.75 1spy n ASP 88 N -3.54 0.42 0.00 1.67 8.00 -1.26 -4.96 116.55 116.88 1spy n ASP 88 Ca 0.00 0.04 0.00 0.00 0.71 0.00 0.00 54.79 55.54 1spy n ASP 88 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.10 1spy n ASP 88 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61