#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 1.03 -3.71 7.83 5.75 -1.26 -5.16 116.55 121.03 1spy n ASP 2 Ca 0.00 0.00 -0.14 0.00 -0.01 0.00 0.00 54.79 54.64 1spy n ASP 2 Cb 0.00 0.00 -0.09 0.00 -1.03 0.00 0.00 41.12 40.00 1spy n ASP 2 CO 0.00 0.00 0.00 -0.62 -0.11 0.00 0.00 177.20 176.47 1spy s ASP 3 N 0.33 -0.39 0.14 -1.12 -1.08 -1.26 -5.05 116.67 108.24 1spy s ASP 3 Ca 0.00 0.60 -0.12 0.00 -0.52 0.00 0.00 52.55 52.51 1spy s ASP 3 Cb 0.00 0.66 -0.02 0.00 -1.46 0.00 0.00 42.92 42.10 1spy s ASP 3 CO 0.00 -0.30 1.52 0.16 0.52 0.00 0.00 175.17 177.07 1spy h ILE 4 N 4.10 1.28 0.00 4.11 3.07 -2.03 -2.66 117.51 125.37 1spy h ILE 4 Ca -0.28 -1.33 -0.01 0.00 1.55 0.00 0.00 64.86 64.80 1spy h ILE 4 Cb 1.17 1.23 -0.00 0.00 -0.27 0.00 0.00 36.82 38.95 1spy h ILE 4 CO 0.30 0.45 -0.04 1.88 -1.05 0.00 0.00 178.15 179.70 1spy h TYR 5 N 0.70 0.00 -0.79 0.16 0.05 -1.99 -2.76 116.97 112.35 1spy h TYR 5 Ca 0.10 0.00 0.18 0.00 0.05 0.00 0.00 58.73 59.06 1spy h TYR 5 Cb 0.75 0.00 -0.05 0.00 1.01 0.00 0.00 36.73 38.44 1spy h TYR 5 CO 0.06 0.04 0.53 -0.22 -1.05 0.00 0.00 178.16 177.52 1spy h LYS 6 N 0.00 0.28 0.00 4.88 1.63 -1.88 0.26 116.57 121.73 1spy h LYS 6 Ca -0.00 -0.02 -0.10 0.00 -0.85 0.00 0.00 60.65 59.68 1spy h LYS 6 Cb 0.35 -0.06 -0.01 0.00 -0.60 0.00 0.00 32.23 31.90 1spy h LYS 6 CO 0.00 0.18 -0.47 0.00 -3.45 0.00 0.00 179.45 175.72 1spy h ALA 7 N 1.64 0.74 0.24 5.00 0.00 -1.65 -3.22 119.26 122.01 1spy h ALA 7 Ca 0.39 -0.43 0.01 0.00 0.00 0.00 0.00 54.91 54.88 1spy h ALA 7 Cb 1.10 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 18.78 1spy h ALA 7 CO -0.10 0.59 -0.37 0.00 0.00 0.00 0.00 179.25 179.37 1spy h ALA 8 N 1.53 -0.72 -0.39 0.00 0.00 -0.61 -1.29 119.26 117.78 1spy h ALA 8 Ca -0.00 -0.09 -0.05 0.00 0.00 0.00 0.00 54.91 54.77 1spy h ALA 8 Cb 1.27 0.57 -0.02 0.00 0.00 0.00 0.00 17.79 19.61 1spy h ALA 8 CO 0.06 -0.95 0.05 0.28 0.00 0.00 0.00 179.25 178.68 1spy h VAL 9 N -0.68 1.20 0.00 0.00 2.07 -1.66 -2.02 116.25 115.17 1spy h VAL 9 Ca 0.00 -0.75 -0.01 0.00 0.82 0.00 0.00 66.70 66.76 1spy h VAL 9 Cb 0.65 0.86 -0.00 0.00 -1.52 0.00 0.00 31.29 31.28 1spy h VAL 9 CO -0.14 0.27 -0.02 -0.08 0.02 0.00 0.00 177.57 177.61 1spy h GLU 10 N 0.57 0.00 -0.08 1.57 4.57 -1.38 -1.39 114.58 118.44 1spy h GLU 10 Ca 0.13 0.00 -0.12 0.00 -1.18 0.00 0.00 59.36 58.19 1spy h GLU 10 Cb 0.30 0.00 -0.01 0.00 -0.16 0.00 0.00 28.75 28.87 1spy h GLU 10 CO 0.00 0.02 -0.47 1.96 -1.18 0.00 0.00 179.01 179.35 1spy h GLN 11 N 0.00 0.20 -7.03 1.92 7.50 -0.48 -3.44 115.11 113.78 1spy h GLN 11 Ca -0.00 -0.11 -0.47 0.00 0.50 0.00 0.00 58.65 58.57 1spy h GLN 11 Cb 0.04 0.00 0.02 0.00 0.05 0.00 0.00 27.48 27.59 1spy h GLN 11 CO 0.00 0.64 0.39 -0.51 -1.50 0.00 0.00 178.83 177.85 1spy s LEU 12 N -8.11 3.96 0.15 1.46 1.43 -0.52 -5.05 118.68 111.99 1spy s LEU 12 Ca -0.04 1.92 0.03 0.00 -1.03 0.00 0.00 54.13 55.01 1spy s LEU 12 Cb 0.13 -4.43 -0.04 0.00 0.03 0.00 0.00 46.19 41.88 1spy s LEU 12 CO 0.77 -0.62 0.28 0.42 0.23 0.00 0.00 176.35 177.44 1spy s THR 13 N -1.90 5.31 0.35 5.49 -4.23 -1.26 -4.91 115.64 114.49 1spy s THR 13 Ca 0.63 -0.69 0.11 0.00 -1.18 0.00 0.00 61.69 60.56 1spy s THR 13 Cb -0.17 -3.74 0.34 0.00 1.34 0.00 0.00 72.50 70.27 1spy s THR 13 CO 0.21 -0.09 1.81 -0.08 -0.54 0.00 0.00 174.62 175.93 1spy h GLU 14 N 2.14 0.61 0.00 3.99 4.81 -1.96 0.52 114.58 124.69 1spy h GLU 14 Ca -0.48 -0.04 -0.05 0.00 -0.13 0.00 0.00 59.36 58.66 1spy h GLU 14 Cb 1.19 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 30.43 1spy h GLU 14 CO 0.69 0.40 -0.22 1.05 -0.73 0.00 0.00 179.01 180.20 1spy h GLU 15 N 0.62 0.00 0.11 1.92 -0.00 -2.01 -2.80 114.58 112.43 1spy h GLU 15 Ca 0.53 0.00 -0.24 0.00 -0.00 0.00 0.00 59.36 59.65 1spy h GLU 15 Cb 1.01 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.76 1spy h GLU 15 CO -0.29 0.22 -1.20 0.37 -0.00 0.00 0.00 179.01 178.11 1spy h GLN 16 N 0.00 0.23 0.00 1.06 5.75 -0.44 -3.29 115.11 118.42 1spy h GLN 16 Ca -0.00 -0.39 0.00 0.00 -0.15 0.00 0.00 58.65 58.11 1spy h GLN 16 Cb 0.62 0.15 0.00 0.00 1.07 0.00 0.00 27.48 29.32 1spy h GLN 16 CO 0.03 1.19 0.00 0.87 -2.65 0.00 0.00 178.83 178.26 1spy h LYS 17 N -0.40 0.00 -0.16 1.69 1.57 -0.89 -1.46 116.57 116.92 1spy h LYS 17 Ca -0.26 0.00 -0.10 0.00 -1.87 0.00 0.00 60.65 58.42 1spy h LYS 17 Cb 1.67 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.97 1spy h LYS 17 CO 0.06 0.00 -0.36 -0.91 -0.57 0.00 0.00 179.45 177.67 1spy h ASN 18 N 0.00 0.34 0.45 0.86 -0.26 -1.56 -2.48 115.58 112.93 1spy h ASN 18 Ca 0.00 -0.13 -0.02 0.00 -0.56 0.00 0.00 56.30 55.59 1spy h ASN 18 Cb 0.02 -0.09 0.00 0.00 -1.06 0.00 0.00 38.32 37.20 1spy h ASN 18 CO 0.00 0.68 -0.21 -0.08 -1.06 0.00 0.00 177.43 176.75 1spy h GLU 19 N 0.28 -0.58 -1.00 0.81 4.81 -1.43 -2.92 114.58 114.56 1spy h GLU 19 Ca 0.03 0.04 0.05 0.00 -0.13 0.00 0.00 59.36 59.36 1spy h GLU 19 Cb 0.77 0.13 -0.06 0.00 0.63 0.00 0.00 28.75 30.21 1spy h GLU 19 CO 0.06 -0.29 0.65 0.74 -0.73 0.00 0.00 179.01 179.44 1spy h PHE 20 N -0.81 1.21 0.13 0.92 0.04 -1.67 -2.95 116.94 113.80 1spy h PHE 20 Ca -0.06 0.03 0.01 0.00 2.80 0.00 0.00 57.97 60.75 1spy h PHE 20 Cb 0.55 -0.40 -0.04 0.00 2.20 0.00 0.00 35.95 38.27 1spy h PHE 20 CO -0.00 0.65 -0.45 -0.22 -0.60 0.00 0.00 178.31 177.69 1spy h LYS 21 N 1.20 -0.63 0.00 1.51 1.63 -1.34 0.96 116.57 119.90 1spy h LYS 21 Ca 0.42 0.04 0.00 0.00 -0.85 0.00 0.00 60.65 60.26 1spy h LYS 21 Cb 0.10 0.14 0.00 0.00 -0.60 0.00 0.00 32.23 31.88 1spy h LYS 21 CO -0.15 -0.42 0.24 0.00 -3.45 0.00 0.00 179.45 175.66 1spy h ALA 22 N -0.73 1.20 -0.00 5.00 0.00 -1.35 0.34 119.26 123.72 1spy h ALA 22 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1spy h ALA 22 Cb 0.65 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.44 1spy h ALA 22 CO -0.23 -0.20 -0.72 0.00 0.00 0.00 0.00 179.25 178.10 1spy n ALA 23 N -1.76 4.00 -0.11 0.00 0.00 0.55 -4.41 120.51 118.78 1spy n ALA 23 Ca -0.02 -0.45 -0.17 0.00 0.00 0.00 0.00 53.44 52.81 1spy n ALA 23 Cb 0.28 -0.57 -0.09 0.00 0.00 0.00 0.00 19.45 19.06 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 -1.30 0.00 0.28 0.00 7.35 0.30 -4.35 117.46 119.74 1spy n PHE 24 Ca 0.03 0.00 0.03 0.00 -0.76 0.00 0.00 57.45 56.76 1spy n PHE 24 Cb 0.25 -0.79 0.16 0.00 0.35 0.00 0.00 39.48 39.45 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 -3.34 0.00 0.00 -2.13 -0.08 0.22 -2.09 116.55 109.13 1spy n ASP 25 Ca -0.38 0.38 0.02 0.00 -1.51 0.00 0.00 54.79 53.29 1spy n ASP 25 Cb 0.87 -0.42 0.11 0.00 2.34 0.00 0.00 41.12 44.02 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 -1.42 0.00 -2.52 5.18 5.41 -1.26 -3.51 119.36 121.23 1spy n ILE 26 Ca 0.02 0.00 0.01 0.00 1.00 0.00 0.00 62.75 63.78 1spy n ILE 26 Cb 0.07 -0.07 0.02 0.00 -0.71 0.00 0.00 39.64 38.96 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 -0.56 0.14 -0.99 1.39 3.72 -0.89 -4.88 117.46 115.39 1spy n PHE 27 Ca 0.03 -1.05 -0.10 0.00 -0.05 0.00 0.00 57.45 56.27 1spy n PHE 27 Cb 0.01 0.10 0.27 0.00 -0.94 0.00 0.00 39.48 38.92 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 -0.07 2.91 -1.50 -4.37 0.31 -1.23 -4.33 118.33 110.04 1spy n VAL 28 Ca -0.02 -1.62 -0.41 0.00 -0.01 0.00 0.00 64.34 62.29 1spy n VAL 28 Cb 0.96 -0.41 -0.14 0.00 -0.91 0.00 0.00 33.84 33.34 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 -0.34 0.43 0.00 7.52 -0.00 -1.26 -4.25 117.00 119.10 1spy n LEU 29 Ca 0.44 0.14 0.00 0.00 -0.00 0.00 0.00 56.01 56.59 1spy n LEU 29 Cb 1.42 -0.96 0.00 0.00 -0.00 0.00 0.00 43.42 43.88 1spy n LEU 29 CO 0.46 -0.78 0.00 0.61 -0.00 0.00 0.00 177.39 177.69 1spy n GLY 30 N 6.48 2.53 1.09 1.47 0.00 -1.26 -5.00 105.19 110.50 1spy n GLY 30 Ca 0.64 -0.29 0.12 0.00 0.00 0.00 0.00 46.02 46.49 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 11.11 -2.79 -0.46 4.61 0.00 -1.26 -4.53 120.51 127.19 1spy n ALA 31 Ca 0.00 0.70 0.00 0.00 0.00 0.00 0.00 53.44 54.14 1spy n ALA 31 Cb 0.00 -1.20 0.00 0.00 0.00 0.00 0.00 19.45 18.25 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 -3.69 0.00 -3.43 0.00 2.13 -1.26 -4.75 120.64 109.64 1spy n GLU 32 Ca -0.07 0.75 0.01 0.00 0.66 0.00 0.00 57.16 58.52 1spy n GLU 32 Cb 0.51 -1.24 -0.04 0.00 0.27 0.00 0.00 31.44 30.94 1spy n GLU 32 CO 0.00 0.00 0.00 0.34 -0.41 0.00 0.00 177.13 177.06 1spy s ASP 33 N -2.97 -0.66 -1.45 4.31 2.15 -1.26 -4.94 116.67 111.84 1spy s ASP 33 Ca 0.00 0.89 -0.09 0.00 0.43 0.00 0.00 52.55 53.78 1spy s ASP 33 Cb 0.00 1.74 0.05 0.00 -0.30 0.00 0.00 42.92 44.41 1spy s ASP 33 CO 0.00 -0.13 0.74 0.61 -0.17 0.00 0.00 175.17 176.23 1spy n GLY 34 N 5.06 -0.51 3.14 2.66 0.00 -1.26 -4.93 105.19 109.35 1spy n GLY 34 Ca -0.09 0.15 -0.21 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.77 2.77 0.66 0.00 -4.36 0.88 -4.45 121.20 115.94 1spy s ILE 36 Ca 0.02 -1.94 -0.11 0.00 -0.26 0.00 0.00 60.65 58.36 1spy s ILE 36 Cb -0.07 -2.81 -0.02 0.00 1.25 0.00 0.00 42.46 40.81 1spy s ILE 36 CO 0.01 -0.23 1.05 -0.55 0.24 0.00 0.00 174.94 175.46 1spy s SER 37 N -3.72 5.85 0.54 4.36 0.15 -1.26 -0.63 113.70 118.99 1spy s SER 37 Ca 0.35 1.42 0.22 0.00 0.70 0.00 0.00 55.95 58.64 1spy s SER 37 Cb -0.01 -2.39 1.43 0.00 -1.71 0.00 0.00 66.02 63.34 1spy s SER 37 CO 0.20 -1.12 2.12 0.71 1.20 0.00 0.00 173.24 176.36 1spy h THR 38 N -0.49 0.80 0.00 6.45 1.35 -1.77 0.19 112.91 119.45 1spy h THR 38 Ca -0.44 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.42 1spy h THR 38 Cb 1.21 0.92 0.00 0.00 -1.73 0.00 0.00 68.15 68.55 1spy h THR 38 CO 0.61 0.00 0.00 2.29 -0.25 0.00 0.00 175.52 178.17 1spy n LYS 39 N -4.31 0.32 -0.05 4.72 2.85 -1.26 -2.99 118.16 117.44 1spy n LYS 39 Ca 0.00 0.06 -0.05 0.00 -1.05 0.00 0.00 58.31 57.28 1spy n LYS 39 Cb 0.23 -1.50 -0.15 0.00 -0.65 0.00 0.00 35.03 32.97 1spy n LYS 39 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 177.40 177.74 1spy n GLU 40 N -1.29 0.67 0.21 -1.58 -0.58 0.67 -4.20 120.64 114.54 1spy n GLU 40 Ca 0.11 0.05 0.05 0.00 -0.42 0.00 0.00 57.16 56.95 1spy n GLU 40 Cb 0.19 -1.61 0.46 0.00 -0.57 0.00 0.00 31.44 29.91 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 0.00 0.00 0.00 -4.62 6.46 -1.45 -2.57 115.31 113.13 1spy h LEU 41 Ca -0.37 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.39 1spy h LEU 41 Cb 1.93 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 41.86 1spy h LEU 41 CO 0.04 0.26 0.00 0.61 -0.62 0.00 0.00 178.44 178.72 1spy n GLY 42 N -0.74 -2.67 0.50 3.75 0.00 -1.25 0.73 105.19 105.51 1spy n GLY 42 Ca -0.02 0.00 0.32 0.00 0.00 0.00 0.00 46.02 46.33 1spy n GLY 42 CO 0.00 0.00 0.00 0.07 0.00 0.00 0.00 173.32 173.39 1spy h LYS 43 N 0.00 0.01 -0.02 1.61 2.10 -1.78 0.48 116.57 118.97 1spy h LYS 43 Ca 0.00 -0.00 -0.20 0.00 -2.00 0.00 0.00 60.65 58.45 1spy h LYS 43 Cb 0.00 -0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.32 1spy h LYS 43 CO 0.00 0.01 -0.84 0.28 -2.00 0.00 0.00 179.45 176.90 1spy h VAL 44 N 0.01 1.43 -0.56 0.07 2.07 -1.19 -2.28 116.25 115.80 1spy h VAL 44 Ca 0.51 -2.39 -0.01 0.00 0.82 0.00 0.00 66.70 65.64 1spy h VAL 44 Cb 2.04 2.32 -0.03 0.00 -1.52 0.00 0.00 31.29 34.11 1spy h VAL 44 CO -0.01 0.71 0.33 0.24 0.02 0.00 0.00 177.57 178.86 1spy h MET 45 N 0.20 0.77 0.00 1.57 2.86 0.53 -2.34 114.93 118.52 1spy h MET 45 Ca -0.05 -0.08 -0.07 0.00 -2.06 0.00 0.00 59.70 57.44 1spy h MET 45 Cb 1.45 -0.16 -0.01 0.00 0.06 0.00 0.00 31.60 32.94 1spy h MET 45 CO 0.14 0.57 -0.35 0.07 1.06 0.00 0.00 176.91 178.40 1spy h ARG 46 N 0.76 0.00 0.00 1.72 0.11 -1.22 -3.14 114.38 112.61 1spy h ARG 46 Ca 0.20 0.00 0.00 0.00 0.10 0.00 0.00 59.98 60.28 1spy h ARG 46 Cb 0.00 0.00 0.00 0.00 1.11 0.00 0.00 29.97 31.08 1spy h ARG 46 CO -0.04 0.35 0.22 0.52 0.10 0.00 0.00 179.97 181.12 1spy h MET 47 N 0.00 0.00 0.00 0.08 2.86 -0.83 -0.19 114.93 116.85 1spy h MET 47 Ca -0.00 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.64 1spy h MET 47 Cb 1.14 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.80 1spy h MET 47 CO 0.05 0.00 -0.32 1.28 1.06 0.00 0.00 176.91 178.97 1spy n LEU 48 N -2.57 0.18 0.00 1.22 4.32 -1.19 -5.06 117.00 113.91 1spy n LEU 48 Ca -0.02 -0.44 0.00 0.00 -0.02 0.00 0.00 56.01 55.53 1spy n LEU 48 Cb 0.26 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.06 1spy n LEU 48 CO 0.11 0.04 0.00 0.61 -1.22 0.00 0.00 177.39 176.94 1spy n GLY 49 N 1.24 1.96 3.63 -0.72 0.00 -0.08 -5.08 105.19 106.13 1spy n GLY 49 Ca 0.01 -0.49 -0.61 0.00 0.00 0.00 0.00 46.02 44.93 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 0.32 -3.36 1.61 3.00 -1.23 -4.57 117.38 113.15 1spy n GLN 50 Ca 0.00 0.12 -0.26 0.00 -0.01 0.00 0.00 57.00 56.85 1spy n GLN 50 Cb 0.00 -1.66 -0.09 0.00 0.00 0.00 0.00 30.24 28.48 1spy n GLN 50 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.06 177.33 1spy n ASN 51 N 3.06 0.03 -3.35 1.08 6.94 -1.26 -2.29 115.26 119.47 1spy n ASN 51 Ca 0.24 -2.55 0.00 0.00 -0.02 0.00 0.00 54.58 52.26 1spy n ASN 51 Cb 0.05 -0.59 0.00 0.00 -2.36 0.00 0.00 39.78 36.88 1spy n ASN 51 CO 0.00 0.00 0.00 -0.81 -1.03 0.00 0.00 177.26 175.42 1spy n PRO 52 N 2.31 1.04 -4.39 -0.53 -0.04 -1.26 -5.03 135.00 127.10 1spy n PRO 52 Ca 0.27 0.00 -0.26 0.00 -0.04 0.00 0.00 63.50 63.47 1spy n PRO 52 Cb 0.48 0.00 -0.09 0.00 -0.04 0.00 0.00 33.50 33.85 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 0.00 2.18 0.05 0.52 -4.23 -1.26 -5.05 115.64 107.85 1spy s THR 53 Ca 0.00 -1.88 -0.17 0.00 -1.18 0.00 0.00 61.69 58.46 1spy s THR 53 Cb 0.00 -2.98 -0.17 0.00 1.34 0.00 0.00 72.50 70.70 1spy s THR 53 CO 0.00 -0.02 1.26 1.55 -0.54 0.00 0.00 174.62 176.86 1spy h PRO 54 N 1.63 0.54 -0.97 3.99 0.13 -1.99 -2.95 132.00 132.40 1spy h PRO 54 Ca -0.43 -0.42 0.31 0.00 -0.87 0.00 0.00 66.00 64.58 1spy h PRO 54 Cb 1.25 0.08 -0.15 0.00 0.13 0.00 0.00 31.00 32.30 1spy h PRO 54 CO 0.75 1.04 0.42 1.49 -0.23 0.00 0.00 178.00 181.47 1spy h GLU 55 N 0.16 0.21 0.01 0.86 4.57 -2.00 0.74 114.58 119.13 1spy h GLU 55 Ca -0.02 -0.01 -0.21 0.00 -1.18 0.00 0.00 59.36 57.93 1spy h GLU 55 Cb 1.11 -0.05 -0.02 0.00 -0.16 0.00 0.00 28.75 29.63 1spy h GLU 55 CO 0.10 0.14 -0.98 0.93 -1.18 0.00 0.00 179.01 178.02 1spy h GLU 56 N 0.22 0.04 0.24 1.92 5.08 -1.98 -3.14 114.58 116.96 1spy h GLU 56 Ca 0.69 -0.07 -0.01 0.00 -1.00 0.00 0.00 59.36 58.97 1spy h GLU 56 Cb 1.56 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.83 1spy h GLU 56 CO -0.67 0.98 -0.11 -0.07 -1.00 0.00 0.00 179.01 178.14 1spy h LEU 57 N 0.02 -0.27 -1.88 1.33 4.07 0.65 -2.51 115.31 116.72 1spy h LEU 57 Ca -0.03 0.01 0.26 0.00 0.08 0.00 0.00 57.88 58.20 1spy h LEU 57 Cb 1.70 0.07 -0.05 0.00 1.08 0.00 0.00 40.66 43.47 1spy h LEU 57 CO 0.13 -0.19 0.66 1.56 -1.08 0.00 0.00 178.44 179.52 1spy h GLN 58 N -0.32 0.09 0.00 1.13 1.08 -1.52 1.04 115.11 116.61 1spy h GLN 58 Ca -0.03 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.16 1spy h GLN 58 Cb 0.24 -0.02 0.00 0.00 -0.05 0.00 0.00 27.48 27.65 1spy h GLN 58 CO 0.05 0.06 0.00 -1.91 -0.95 0.00 0.00 178.83 176.08 1spy n GLU 59 N -4.32 0.04 -0.04 1.46 4.07 -1.01 -2.62 120.64 118.23 1spy n GLU 59 Ca 0.20 0.31 -0.05 0.00 -0.06 0.00 0.00 57.16 57.56 1spy n GLU 59 Cb 0.94 -1.59 -0.04 0.00 -0.06 0.00 0.00 31.44 30.69 1spy n GLU 59 CO 0.00 0.00 0.00 -1.33 -0.06 0.00 0.00 177.13 175.74 1spy n MET 60 N -1.67 1.52 -0.22 5.31 2.81 0.34 -4.51 117.12 120.70 1spy n MET 60 Ca 0.03 0.02 -0.07 0.00 -1.81 0.00 0.00 57.70 55.87 1spy n MET 60 Cb 0.17 -1.17 0.03 0.00 -0.71 0.00 0.00 33.22 31.54 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 0.00 1.24 0.00 2.02 2.04 -0.97 0.54 117.51 122.38 1spy h ILE 61 Ca -0.18 -0.78 0.00 0.00 1.00 0.00 0.00 64.86 64.89 1spy h ILE 61 Cb 1.34 0.58 0.00 0.00 -0.74 0.00 0.00 36.82 38.00 1spy h ILE 61 CO -0.01 0.30 0.00 -0.67 0.00 0.00 0.00 178.15 177.77 1spy n ASP 62 N -4.41 0.00 -0.00 1.72 2.03 -1.08 0.77 116.55 115.59 1spy n ASP 62 Ca 0.04 0.15 0.01 0.00 0.52 0.00 0.00 54.79 55.51 1spy n ASP 62 Cb 0.19 -0.32 -0.02 0.00 -0.72 0.00 0.00 41.12 40.25 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 -1.32 1.92 -0.02 -0.67 1.02 -0.55 -4.55 120.64 116.47 1spy n GLU 63 Ca 0.06 -0.02 -0.02 0.00 -0.02 0.00 0.00 57.16 57.16 1spy n GLU 63 Cb 0.13 -0.93 -0.02 0.00 -0.02 0.00 0.00 31.44 30.59 1spy n GLU 63 CO 0.00 0.00 0.00 1.55 1.18 0.00 0.00 177.13 179.86 1spy n VAL 64 N -1.43 0.22 -1.56 2.62 3.14 0.18 -4.69 118.33 116.80 1spy n VAL 64 Ca -0.00 -0.11 -0.33 0.00 -2.96 0.00 0.00 64.34 60.94 1spy n VAL 64 Cb 0.06 -0.77 0.06 0.00 -1.06 0.00 0.00 33.84 32.13 1spy n VAL 64 CO 0.00 0.00 0.00 -0.67 -6.46 0.00 0.00 176.83 169.70 1spy n ASP 65 N -2.37 7.03 0.00 6.55 2.03 0.23 -4.61 116.55 125.41 1spy n ASP 65 Ca -0.06 -3.78 0.11 0.00 0.52 0.00 0.00 54.79 51.58 1spy n ASP 65 Cb 0.59 -0.84 0.67 0.00 -0.72 0.00 0.00 41.12 40.82 1spy n ASP 65 CO 0.00 0.00 0.00 -1.84 -1.92 0.00 0.00 177.20 173.44 1spy n GLU 66 N -0.83 0.82 -0.00 -0.67 0.28 -1.19 -3.13 120.64 115.91 1spy n GLU 66 Ca 0.58 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.58 1spy n GLU 66 Cb 0.69 -1.43 -0.01 0.00 1.43 0.00 0.00 31.44 32.12 1spy n GLU 66 CO 0.00 0.00 0.00 -0.25 -0.16 0.00 0.00 177.13 176.72 1spy n ASP 67 N -0.93 4.81 0.00 -1.84 8.00 -1.26 -4.56 116.55 120.76 1spy n ASP 67 Ca 0.17 0.00 0.11 0.00 0.71 0.00 0.00 54.79 55.78 1spy n ASP 67 Cb 0.08 0.91 0.68 0.00 -0.02 0.00 0.00 41.12 42.77 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 2.57 -0.96 2.42 0.44 0.00 -1.19 -4.85 105.19 103.62 1spy n GLY 68 Ca -0.00 -0.14 -0.20 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.87 -5.64 0.00 1.61 7.64 -1.25 -2.05 113.62 113.06 1spy n SER 69 Ca 0.17 0.09 0.00 0.00 1.01 0.00 0.00 58.87 60.14 1spy n SER 69 Cb 0.08 -4.71 0.00 0.00 -1.01 0.00 0.00 64.21 58.56 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 -0.91 1.41 2.85 0.23 0.00 -1.25 -5.04 105.19 102.47 1spy n GLY 70 Ca -0.23 -0.20 -0.16 0.00 0.00 0.00 0.00 46.02 45.43 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 0.18 0.04 2.61 -4.23 -0.87 -1.93 115.64 109.44 1spy s THR 71 Ca 0.00 0.03 0.03 0.00 -1.18 0.00 0.00 61.69 60.57 1spy s THR 71 Cb 0.00 -0.24 -0.04 0.00 1.34 0.00 0.00 72.50 73.56 1spy s THR 71 CO 0.00 0.12 0.01 0.68 -0.54 0.00 0.00 174.62 174.89 1spy s VAL 72 N 0.70 4.14 0.38 2.29 -7.23 0.20 -4.41 120.40 116.47 1spy s VAL 72 Ca -0.07 -0.76 0.02 0.00 -1.81 0.00 0.00 61.98 59.36 1spy s VAL 72 Cb -0.10 -2.91 0.02 0.00 0.56 0.00 0.00 36.38 33.95 1spy s VAL 72 CO -0.01 0.26 0.16 -0.90 -0.31 0.00 0.00 175.10 174.29 1spy n ASP 73 N 1.00 2.61 0.24 4.85 5.68 -1.26 -0.08 116.55 129.59 1spy n ASP 73 Ca -0.13 -2.48 0.16 0.00 -0.50 0.00 0.00 54.79 51.84 1spy n ASP 73 Cb 0.52 0.10 0.83 0.00 -1.14 0.00 0.00 41.12 41.44 1spy n ASP 73 CO 0.00 0.00 0.00 0.15 -1.33 0.00 0.00 177.20 176.02 1spy h PHE 74 N 0.88 0.00 0.11 2.11 3.57 -1.92 0.25 116.94 121.95 1spy h PHE 74 Ca -0.28 0.00 -0.28 0.00 3.53 0.00 0.00 57.97 60.94 1spy h PHE 74 Cb 0.92 0.00 -0.01 0.00 2.79 0.00 0.00 35.95 39.65 1spy h PHE 74 CO 0.00 0.00 -1.44 0.22 -2.23 0.00 0.00 178.31 174.86 1spy h ASP 75 N 0.00 0.37 0.01 0.41 1.82 -1.93 -3.29 116.42 113.81 1spy h ASP 75 Ca 0.00 -0.85 -0.02 0.00 -0.39 0.00 0.00 57.03 55.77 1spy h ASP 75 Cb 0.09 -0.12 0.00 0.00 0.68 0.00 0.00 39.33 39.98 1spy h ASP 75 CO 0.00 1.63 -0.10 -0.33 -1.61 0.00 0.00 179.24 178.83 1spy h GLU 76 N -0.31 0.04 -0.64 0.28 4.39 -1.70 -3.23 114.58 113.41 1spy h GLU 76 Ca -0.31 -0.06 0.12 0.00 0.34 0.00 0.00 59.36 59.44 1spy h GLU 76 Cb 1.76 0.02 -0.12 0.00 -0.10 0.00 0.00 28.75 30.31 1spy h GLU 76 CO 0.05 0.96 -0.30 0.35 -1.16 0.00 0.00 179.01 178.91 1spy h PHE 77 N -0.84 -0.82 -0.46 4.33 3.57 -0.74 0.79 116.94 122.77 1spy h PHE 77 Ca -0.02 0.07 0.09 0.00 3.53 0.00 0.00 57.97 61.64 1spy h PHE 77 Cb 1.00 0.45 -0.07 0.00 2.79 0.00 0.00 35.95 40.12 1spy h PHE 77 CO 0.24 -0.37 0.00 -0.07 -2.23 0.00 0.00 178.31 175.89 1spy h LEU 78 N -0.12 -0.19 -1.75 0.59 -0.00 -1.68 0.12 115.31 112.29 1spy h LEU 78 Ca 0.26 0.11 0.16 0.00 -0.00 0.00 0.00 57.88 58.42 1spy h LEU 78 Cb 0.55 0.19 -0.04 0.00 -0.00 0.00 0.00 40.66 41.36 1spy h LEU 78 CO -0.71 -0.06 0.48 0.58 -0.00 0.00 0.00 178.44 178.73 1spy h VAL 79 N 0.12 0.74 0.07 1.22 2.07 -0.88 -0.41 116.25 119.18 1spy h VAL 79 Ca 0.23 -0.08 -0.26 0.00 0.82 0.00 0.00 66.70 67.40 1spy h VAL 79 Cb 0.34 0.48 0.01 0.00 -1.52 0.00 0.00 31.29 30.60 1spy h VAL 79 CO -0.38 0.04 -1.12 0.24 0.02 0.00 0.00 177.57 176.38 1spy h MET 80 N 0.24 0.47 0.29 1.57 2.86 -0.11 -2.96 114.93 117.29 1spy h MET 80 Ca 0.34 -0.60 -0.01 0.00 -2.06 0.00 0.00 59.70 57.37 1spy h MET 80 Cb 1.00 0.19 0.00 0.00 0.06 0.00 0.00 31.60 32.86 1spy h MET 80 CO -0.07 1.24 -0.14 0.52 1.06 0.00 0.00 176.91 179.51 1spy h MET 81 N 0.22 -0.38 0.00 1.72 2.07 0.11 -0.88 114.93 117.80 1spy h MET 81 Ca -0.13 0.03 0.00 0.00 -2.07 0.00 0.00 59.70 57.52 1spy h MET 81 Cb 1.79 0.09 0.00 0.00 -1.87 0.00 0.00 31.60 31.60 1spy h MET 81 CO 0.20 -0.25 0.33 -0.39 1.07 0.00 0.00 176.91 177.87 1spy h VAL 82 N -0.46 0.00 -0.01 -2.22 -1.51 -1.55 0.94 116.25 111.44 1spy h VAL 82 Ca -0.04 0.00 0.00 0.00 -1.23 0.00 0.00 66.70 65.43 1spy h VAL 82 Cb 0.30 0.63 0.00 0.00 -2.13 0.00 0.00 31.29 30.09 1spy h VAL 82 CO 0.07 0.00 -0.35 -1.14 -1.23 0.00 0.00 177.57 174.92 1spy n ARG 83 N -2.81 0.79 -0.00 5.19 0.63 -1.03 -3.96 116.66 115.47 1spy n ARG 83 Ca -0.02 -0.52 0.05 0.00 -0.92 0.00 0.00 57.85 56.44 1spy n ARG 83 Cb 0.37 -1.49 -0.06 0.00 0.45 0.00 0.00 32.46 31.73 1spy n ARG 83 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 1spy n MET 85 N -1.35 0.66 0.00 0.00 0.00 -0.69 -4.73 117.12 111.01 1spy n MET 85 Ca 0.01 -1.76 0.00 0.00 0.00 0.00 0.00 57.70 55.95 1spy n MET 85 Cb 0.18 1.04 0.00 0.00 0.00 0.00 0.00 33.22 34.43 1spy n MET 85 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 175.97 177.14 1spy n LYS 86 N -0.45 0.00 0.32 3.17 0.00 -1.26 -4.22 118.16 115.72 1spy n LYS 86 Ca -0.02 0.00 -0.12 0.00 0.00 0.00 0.00 58.31 58.17 1spy n LYS 86 Cb 0.31 0.00 -0.06 0.00 0.00 0.00 0.00 35.03 35.28 1spy n LYS 86 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.40 177.62 1spy h ASP 87 N 0.00 -0.68 -1.52 3.14 1.82 -1.90 -3.46 116.42 113.83 1spy h ASP 87 Ca 0.00 0.02 -0.34 0.00 -0.39 0.00 0.00 57.03 56.32 1spy h ASP 87 Cb 0.00 0.18 -0.08 0.00 0.68 0.00 0.00 39.33 40.10 1spy h ASP 87 CO 0.00 -0.48 -0.37 -0.67 -1.61 0.00 0.00 179.24 176.11 1spy n ASP 88 N -4.18 -5.01 0.00 2.28 2.03 -1.26 -5.19 116.55 105.22 1spy n ASP 88 Ca -0.10 0.22 0.00 0.00 0.52 0.00 0.00 54.79 55.43 1spy n ASP 88 Cb 0.32 -4.05 0.00 0.00 -0.72 0.00 0.00 41.12 36.67 1spy n ASP 88 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04