#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pkt n GLY 5 N 0.00 -0.50 3.75 -1.84 0.00 -1.26 -3.91 105.19 101.42 1pkt n GLY 5 Ca 0.00 -1.90 -0.40 0.00 0.00 0.00 0.00 46.02 43.72 1pkt n GLY 5 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1pkt s TYR 6 N 0.00 3.89 -0.08 1.61 2.02 0.46 -4.46 117.35 120.78 1pkt s TYR 6 Ca 0.00 1.86 0.01 0.00 -0.37 0.00 0.00 57.07 58.57 1pkt s TYR 6 Cb 0.00 -3.05 0.02 0.00 -0.40 0.00 0.00 41.96 38.53 1pkt s TYR 6 CO 0.00 0.23 -0.10 -0.65 -1.57 0.00 0.00 175.55 173.46 1pkt s GLN 7 N -1.04 1.56 0.47 -0.62 -0.21 -0.54 -0.29 119.66 118.98 1pkt s GLN 7 Ca 0.43 -0.32 0.02 0.00 0.02 0.00 0.00 55.36 55.51 1pkt s GLN 7 Cb -0.27 -1.43 -0.02 0.00 1.00 0.00 0.00 33.01 32.29 1pkt s GLN 7 CO 0.33 -0.10 0.04 0.71 -2.12 0.00 0.00 175.29 174.15 1pkt s TYR 8 N 1.09 1.90 -0.05 0.91 2.02 -0.96 -2.01 117.35 120.26 1pkt s TYR 8 Ca -0.07 -1.02 0.06 0.00 -0.37 0.00 0.00 57.07 55.67 1pkt s TYR 8 Cb -0.14 -1.50 -0.02 0.00 -0.40 0.00 0.00 41.96 39.90 1pkt s TYR 8 CO -0.01 0.10 -0.21 1.03 -1.57 0.00 0.00 175.55 174.89 1pkt s ARG 9 N -3.82 2.43 -0.53 -0.62 3.00 -1.07 -1.61 118.95 116.73 1pkt s ARG 9 Ca 0.14 -0.83 -0.27 0.00 0.00 0.00 0.00 55.73 54.76 1pkt s ARG 9 Cb 0.03 -2.22 -0.01 0.00 0.00 0.00 0.00 34.95 32.75 1pkt s ARG 9 CO 0.08 0.51 1.77 0.00 0.00 0.00 0.00 175.30 177.65 1pkt s ALA 10 N -0.47 2.46 0.31 2.13 0.00 0.07 0.09 121.76 126.35 1pkt s ALA 10 Ca 0.06 -0.41 0.07 0.00 0.00 0.00 0.00 51.96 51.67 1pkt s ALA 10 Cb -0.12 -4.19 0.50 0.00 0.00 0.00 0.00 23.12 19.31 1pkt s ALA 10 CO 0.01 -3.40 1.73 -0.07 0.00 0.00 0.00 175.76 174.03 1pkt h LEU 11 N 15.14 0.23 0.00 0.00 3.38 -0.30 -2.58 115.31 131.18 1pkt h LEU 11 Ca -0.28 -0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.60 1pkt h LEU 11 Cb 1.15 -0.06 0.00 0.00 0.09 0.00 0.00 40.66 41.84 1pkt h LEU 11 CO 1.16 0.60 0.00 -1.22 0.09 0.00 0.00 178.44 179.07 1pkt n TYR 12 N -4.05 0.00 -4.47 1.13 4.02 -1.07 -4.72 117.16 108.00 1pkt n TYR 12 Ca -0.01 0.00 -0.28 0.00 -0.01 0.00 0.00 57.90 57.60 1pkt n TYR 12 Cb 0.46 0.00 -0.09 0.00 -0.02 0.00 0.00 39.34 39.68 1pkt n TYR 12 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 176.86 175.34 1pkt s ASP 13 N -0.80 4.09 -0.30 7.72 1.11 -1.26 -2.83 116.67 124.39 1pkt s ASP 13 Ca 0.00 -1.31 -0.16 0.00 0.18 0.00 0.00 52.55 51.25 1pkt s ASP 13 Cb 0.00 -0.30 0.18 0.00 1.07 0.00 0.00 42.92 43.87 1pkt s ASP 13 CO 0.00 -0.54 1.10 -0.47 1.18 0.00 0.00 175.17 176.43 1pkt s TYR 14 N -2.70 -0.46 -0.29 4.23 5.04 -0.49 -4.92 117.35 117.77 1pkt s TYR 14 Ca 0.33 0.73 -0.29 0.00 -2.44 0.00 0.00 57.07 55.41 1pkt s TYR 14 Cb 0.07 0.25 0.01 0.00 0.35 0.00 0.00 41.96 42.64 1pkt s TYR 14 CO 0.18 -0.23 1.08 0.21 -1.34 0.00 0.00 175.55 175.45 1pkt s LYS 15 N 2.42 4.12 -0.50 4.97 2.20 -1.26 -2.22 119.74 129.47 1pkt s LYS 15 Ca -0.01 1.19 -0.41 0.00 -0.36 0.00 0.00 55.97 56.37 1pkt s LYS 15 Cb -0.05 -3.72 -0.17 0.00 -1.51 0.00 0.00 37.83 32.38 1pkt s LYS 15 CO -0.16 -0.83 2.19 0.36 -0.36 0.00 0.00 175.35 176.56 1pkt n LYS 16 N 6.72 0.26 0.12 4.03 2.85 -1.22 -4.82 118.16 126.10 1pkt n LYS 16 Ca 0.12 0.07 -0.05 0.00 -1.05 0.00 0.00 58.31 57.40 1pkt n LYS 16 Cb 0.47 -1.74 -0.02 0.00 -0.65 0.00 0.00 35.03 33.08 1pkt n LYS 16 CO 0.00 0.00 0.00 1.49 -0.05 0.00 0.00 177.40 178.84 1pkt h GLU 17 N 10.07 -0.31 -7.12 -1.58 4.22 -1.89 -3.46 114.58 114.52 1pkt h GLU 17 Ca -0.14 0.02 -0.46 0.00 0.08 0.00 0.00 59.36 58.87 1pkt h GLU 17 Cb 1.39 0.07 0.08 0.00 0.50 0.00 0.00 28.75 30.79 1pkt h GLU 17 CO 1.09 -0.20 0.11 1.03 -2.18 0.00 0.00 179.01 178.86 1pkt s ARG 18 N -3.05 1.92 0.00 1.92 0.52 -1.26 -4.94 118.95 114.06 1pkt s ARG 18 Ca -0.05 -0.83 0.20 0.00 -0.52 0.00 0.00 55.73 54.53 1pkt s ARG 18 Cb 0.00 -2.31 1.17 0.00 0.52 0.00 0.00 34.95 34.34 1pkt s ARG 18 CO 0.14 -1.29 1.62 0.39 0.02 0.00 0.00 175.30 176.18 1pkt n GLU 19 N -2.78 0.77 0.00 3.54 -0.58 -1.26 -2.55 120.64 117.78 1pkt n GLU 19 Ca 0.12 0.00 0.11 0.00 -0.42 0.00 0.00 57.16 56.97 1pkt n GLU 19 Cb 0.60 -1.40 0.01 0.00 -0.57 0.00 0.00 31.44 30.09 1pkt n GLU 19 CO 0.00 0.00 0.00 -0.85 -0.48 0.00 0.00 177.13 175.80 1pkt n GLU 20 N -0.90 0.80 -3.67 3.49 0.28 -1.26 -4.94 120.64 114.44 1pkt n GLU 20 Ca 0.15 -0.64 -0.21 0.00 -0.16 0.00 0.00 57.16 56.30 1pkt n GLU 20 Cb 0.07 -1.49 -0.03 0.00 1.43 0.00 0.00 31.44 31.42 1pkt n GLU 20 CO 0.00 0.00 0.00 0.16 -0.16 0.00 0.00 177.13 177.13 1pkt s ASP 21 N -2.65 5.36 0.31 -1.84 -4.77 -1.06 -1.82 116.67 110.21 1pkt s ASP 21 Ca 0.16 -0.50 0.09 0.00 -3.30 0.00 0.00 52.55 49.01 1pkt s ASP 21 Cb 0.18 -0.91 -0.05 0.00 -1.09 0.00 0.00 42.92 41.04 1pkt s ASP 21 CO 0.65 -0.45 0.01 0.27 0.70 0.00 0.00 175.17 176.36 1pkt s ILE 22 N -2.32 2.89 -0.55 2.11 -4.36 -0.42 -4.70 121.20 113.86 1pkt s ILE 22 Ca 0.44 -1.96 -0.23 0.00 -0.26 0.00 0.00 60.65 58.64 1pkt s ILE 22 Cb -0.06 -2.79 0.04 0.00 1.25 0.00 0.00 42.46 40.90 1pkt s ILE 22 CO 0.28 -0.26 0.90 -1.81 0.24 0.00 0.00 174.94 174.28 1pkt s ASP 23 N -3.71 6.32 0.15 4.36 1.11 -1.26 -3.41 116.67 120.24 1pkt s ASP 23 Ca 0.34 -0.44 0.04 0.00 0.18 0.00 0.00 52.55 52.67 1pkt s ASP 23 Cb -0.03 -2.42 -0.04 0.00 1.07 0.00 0.00 42.92 41.51 1pkt s ASP 23 CO 0.20 -1.18 0.21 -1.48 1.18 0.00 0.00 175.17 174.09 1pkt s LEU 24 N 3.77 4.08 0.04 1.23 2.34 -0.94 -4.79 118.68 124.40 1pkt s LEU 24 Ca 0.28 0.03 -0.17 0.00 0.06 0.00 0.00 54.13 54.33 1pkt s LEU 24 Cb -0.14 -2.67 0.03 0.00 -0.56 0.00 0.00 46.19 42.85 1pkt s LEU 24 CO 0.18 0.07 0.39 -1.00 -1.06 0.00 0.00 176.35 174.93 1pkt s HIS 25 N -1.73 -0.24 0.17 3.48 0.09 -1.26 -1.40 115.29 114.42 1pkt s HIS 25 Ca 0.33 0.18 -0.32 0.00 -0.00 0.00 0.00 55.06 55.25 1pkt s HIS 25 Cb -0.11 0.19 -0.16 0.00 -0.00 0.00 0.00 32.58 32.51 1pkt s HIS 25 CO 0.26 -0.55 1.05 -0.11 -0.00 0.00 0.00 174.74 175.39 1pkt n LEU 26 N 0.54 1.03 0.00 0.89 7.94 -1.13 -0.03 117.00 126.24 1pkt n LEU 26 Ca -0.19 1.15 0.00 0.00 -1.11 0.00 0.00 56.01 55.86 1pkt n LEU 26 Cb 0.60 -1.16 0.00 0.00 0.53 0.00 0.00 43.42 43.39 1pkt n LEU 26 CO 0.20 -1.60 0.00 0.61 -1.11 0.00 0.00 177.39 175.50 1pkt n GLY 27 N 1.88 0.54 3.53 -3.96 0.00 -0.97 -4.95 105.19 101.26 1pkt n GLY 27 Ca 0.15 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.75 1pkt n GLY 27 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1pkt s ASP 28 N -2.04 6.35 0.28 1.61 -1.08 0.96 -4.81 116.67 117.94 1pkt s ASP 28 Ca 0.00 -0.21 -0.28 0.00 -0.52 0.00 0.00 52.55 51.54 1pkt s ASP 28 Cb 0.00 -2.33 -0.09 0.00 -1.46 0.00 0.00 42.92 39.04 1pkt s ASP 28 CO 0.00 -0.76 0.95 -0.63 0.52 0.00 0.00 175.17 175.25 1pkt s ILE 29 N 2.86 4.09 -0.02 4.11 1.09 -1.26 -0.75 121.20 131.32 1pkt s ILE 29 Ca 0.24 1.95 0.07 0.00 -1.10 0.00 0.00 60.65 61.80 1pkt s ILE 29 Cb -0.14 -4.18 -0.02 0.00 -1.06 0.00 0.00 42.46 37.07 1pkt s ILE 29 CO 0.19 0.34 -0.22 -0.76 -0.10 0.00 0.00 174.94 174.39 1pkt s LEU 30 N -1.57 2.04 -0.77 2.97 1.02 -0.64 -3.55 118.68 118.20 1pkt s LEU 30 Ca 0.45 -0.39 -0.04 0.00 0.02 0.00 0.00 54.13 54.17 1pkt s LEU 30 Cb -0.23 -1.11 0.19 0.00 0.02 0.00 0.00 46.19 45.06 1pkt s LEU 30 CO 0.29 0.27 0.63 -0.89 0.02 0.00 0.00 176.35 176.67 1pkt s THR 31 N -0.51 4.26 -0.47 5.49 2.01 -0.74 -2.25 115.64 123.43 1pkt s THR 31 Ca 0.08 -3.27 -0.22 0.00 0.31 0.00 0.00 61.69 58.60 1pkt s THR 31 Cb -0.08 -3.69 0.03 0.00 0.01 0.00 0.00 72.50 68.76 1pkt s THR 31 CO -0.01 -0.99 0.72 -0.69 -0.69 0.00 0.00 174.62 172.96 1pkt s VAL 32 N -0.57 4.73 0.97 3.82 1.01 0.60 -1.50 120.40 129.46 1pkt s VAL 32 Ca 0.22 0.12 -0.14 0.00 0.00 0.00 0.00 61.98 62.17 1pkt s VAL 32 Cb -0.14 -4.30 0.01 0.00 0.00 0.00 0.00 36.38 31.96 1pkt s VAL 32 CO -0.08 -0.74 0.17 0.59 0.00 0.00 0.00 175.10 175.05 1pkt n ASN 33 N 6.53 -2.68 -2.87 3.32 5.03 -1.25 -0.41 115.26 122.94 1pkt n ASN 33 Ca -0.01 0.26 -0.32 0.00 0.87 0.00 0.00 54.58 55.38 1pkt n ASN 33 Cb 0.47 -1.11 -0.04 0.00 -1.02 0.00 0.00 39.78 38.09 1pkt n ASN 33 CO 0.00 0.00 0.00 2.29 -1.83 0.00 0.00 177.26 177.72 1pkt n LYS 34 N -1.10 3.25 0.22 3.52 2.85 -1.26 -4.07 118.16 121.57 1pkt n LYS 34 Ca 0.05 -2.77 0.00 0.00 -1.05 0.00 0.00 58.31 54.54 1pkt n LYS 34 Cb 0.55 -2.33 0.00 0.00 -0.65 0.00 0.00 35.03 32.60 1pkt n LYS 34 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 177.40 177.76 1pkt n GLY 35 N 1.20 -1.58 0.33 2.58 0.00 -1.26 -4.80 105.19 101.66 1pkt n GLY 35 Ca 0.54 0.30 0.21 0.00 0.00 0.00 0.00 46.02 47.08 1pkt n GLY 35 CO 0.00 0.00 0.00 1.76 0.00 0.00 0.00 173.32 175.08 1pkt h SER 36 N 0.00 0.00 0.77 1.61 0.02 -1.92 -0.39 113.55 113.64 1pkt h SER 36 Ca 0.00 0.00 -0.12 0.00 -0.84 0.00 0.00 61.79 60.83 1pkt h SER 36 Cb 0.00 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 62.52 1pkt h SER 36 CO 0.00 0.00 -1.32 -0.11 -1.14 0.00 0.00 176.83 174.27 1pkt n LEU 37 N -3.13 0.84 -0.29 5.07 7.94 -1.26 -3.80 117.00 122.37 1pkt n LEU 37 Ca -0.02 0.36 0.13 0.00 -1.11 0.00 0.00 56.01 55.36 1pkt n LEU 37 Cb 0.11 0.04 0.37 0.00 0.53 0.00 0.00 43.42 44.47 1pkt n LEU 37 CO 0.22 0.05 0.65 0.52 -1.11 0.00 0.00 177.39 177.73 1pkt n VAL 38 N -2.82 0.00 0.72 1.96 0.31 -0.26 -3.86 118.33 114.38 1pkt n VAL 38 Ca -0.07 -0.15 0.07 0.00 -0.01 0.00 0.00 64.34 64.18 1pkt n VAL 38 Cb 0.76 0.46 0.37 0.00 -0.91 0.00 0.00 33.84 34.52 1pkt n VAL 38 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1pkt n ALA 39 N -0.52 1.86 0.05 3.52 0.00 -0.60 -2.25 120.51 122.57 1pkt n ALA 39 Ca 0.13 -0.07 -0.07 0.00 0.00 0.00 0.00 53.44 53.42 1pkt n ALA 39 Cb 0.36 -1.23 -0.12 0.00 0.00 0.00 0.00 19.45 18.46 1pkt n ALA 39 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1pkt h LEU 40 N 0.00 0.01 0.00 0.00 3.38 -1.83 -3.47 115.31 113.41 1pkt h LEU 40 Ca 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 57.88 57.95 1pkt h LEU 40 Cb 0.09 -0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.84 1pkt h LEU 40 CO 0.00 1.01 0.00 0.61 0.09 0.00 0.00 178.44 180.15 1pkt n GLY 41 N 1.37 0.72 0.89 0.83 0.00 -0.95 -5.13 105.19 102.91 1pkt n GLY 41 Ca -0.02 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.92 1pkt n GLY 41 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 1pkt n PHE 42 N 0.00 -2.50 -3.26 1.61 3.72 -1.26 -5.04 117.46 110.73 1pkt n PHE 42 Ca 0.00 -0.23 -0.03 0.00 -0.05 0.00 0.00 57.45 57.14 1pkt n PHE 42 Cb 0.00 -0.35 0.01 0.00 -0.94 0.00 0.00 39.48 38.19 1pkt n PHE 42 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 176.76 177.14 1pkt n SER 43 N -3.78 0.75 -4.55 4.37 7.64 -1.26 -4.99 113.62 111.80 1pkt n SER 43 Ca 0.04 -1.25 -0.42 0.00 1.01 0.00 0.00 58.87 58.25 1pkt n SER 43 Cb 0.17 -0.04 -0.01 0.00 -1.01 0.00 0.00 64.21 63.32 1pkt n SER 43 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 1pkt s ASP 44 N -1.50 6.73 0.00 6.43 2.15 -1.26 -3.18 116.67 126.04 1pkt s ASP 44 Ca 0.07 -2.12 0.00 0.00 0.43 0.00 0.00 52.55 50.93 1pkt s ASP 44 Cb -0.01 -2.54 0.00 0.00 -0.30 0.00 0.00 42.92 40.07 1pkt s ASP 44 CO 0.04 -1.23 0.00 0.61 -0.17 0.00 0.00 175.17 174.42 1pkt n GLY 45 N 5.79 -0.24 0.10 2.66 0.00 -1.26 -4.99 105.19 107.25 1pkt n GLY 45 Ca 0.40 0.00 0.13 0.00 0.00 0.00 0.00 46.02 46.55 1pkt n GLY 45 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1pkt n GLN 46 N 0.00 0.27 -0.31 1.61 1.13 -1.19 -3.58 117.38 115.31 1pkt n GLN 46 Ca 0.00 0.21 -0.05 0.00 -1.94 0.00 0.00 57.00 55.22 1pkt n GLN 46 Cb 0.00 -1.80 0.07 0.00 0.11 0.00 0.00 30.24 28.62 1pkt n GLN 46 CO 0.00 0.00 0.00 0.93 -1.44 0.00 0.00 177.06 176.55 1pkt h GLU 47 N 0.00 1.21 0.00 -1.09 5.08 -1.93 -1.42 114.58 116.43 1pkt h GLU 47 Ca 0.00 -0.19 0.00 0.00 -1.00 0.00 0.00 59.36 58.17 1pkt h GLU 47 Cb 0.75 -0.21 0.00 0.00 0.50 0.00 0.00 28.75 29.78 1pkt h GLU 47 CO 0.00 0.94 0.00 0.00 -1.00 0.00 0.00 179.01 178.95 1pkt n ALA 48 N -2.42 1.13 -3.72 3.43 0.00 -1.24 -3.61 120.51 114.08 1pkt n ALA 48 Ca 0.08 -0.01 -0.34 0.00 0.00 0.00 0.00 53.44 53.18 1pkt n ALA 48 Cb 0.15 -1.04 -0.08 0.00 0.00 0.00 0.00 19.45 18.48 1pkt n ALA 48 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 1pkt s ARG 49 N -2.96 3.01 0.01 0.00 1.81 -0.53 -4.15 118.95 116.14 1pkt s ARG 49 Ca 0.01 -3.28 -0.10 0.00 -1.72 0.00 0.00 55.73 50.64 1pkt s ARG 49 Cb 0.02 -3.79 -0.05 0.00 -0.45 0.00 0.00 34.95 30.68 1pkt s ARG 49 CO 0.04 -1.27 1.07 -1.00 -0.68 0.00 0.00 175.30 173.46 1pkt h PRO 50 N 5.84 -0.34 -1.86 3.54 0.13 -1.77 -2.62 132.00 134.92 1pkt h PRO 50 Ca 0.15 0.02 0.54 0.00 -0.87 0.00 0.00 66.00 65.84 1pkt h PRO 50 Cb 0.80 0.08 -0.07 0.00 0.13 0.00 0.00 31.00 31.93 1pkt h PRO 50 CO 0.81 -0.23 1.36 1.49 -0.23 0.00 0.00 178.00 181.20 1pkt h GLU 51 N -0.38 0.00 -1.73 0.86 4.81 -1.48 1.27 114.58 117.93 1pkt h GLU 51 Ca -0.04 0.00 -0.70 0.00 -0.13 0.00 0.00 59.36 58.49 1pkt h GLU 51 Cb 0.27 0.00 -0.26 0.00 0.63 0.00 0.00 28.75 29.39 1pkt h GLU 51 CO 0.06 0.00 0.93 -1.91 -0.73 0.00 0.00 179.01 177.36 1pkt n GLU 52 N -3.93 2.66 0.00 1.92 4.07 -0.99 -4.20 120.64 120.17 1pkt n GLU 52 Ca 0.42 -3.27 0.00 0.00 -0.06 0.00 0.00 57.16 54.25 1pkt n GLU 52 Cb 1.92 -2.24 0.00 0.00 -0.06 0.00 0.00 31.44 31.06 1pkt n GLU 52 CO 0.00 0.00 0.00 -0.89 -0.06 0.00 0.00 177.13 176.18 1pkt n ILE 53 N -0.46 0.00 0.00 6.31 5.41 0.44 -4.92 119.36 126.14 1pkt n ILE 53 Ca 0.55 0.00 0.00 0.00 1.00 0.00 0.00 62.75 64.30 1pkt n ILE 53 Cb 0.39 -0.07 0.00 0.00 -0.71 0.00 0.00 39.64 39.24 1pkt n ILE 53 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1pkt n GLY 54 N 0.47 2.58 3.16 7.39 0.00 -1.18 -4.98 105.19 112.63 1pkt n GLY 54 Ca 0.00 -0.73 -0.12 0.00 0.00 0.00 0.00 46.02 45.16 1pkt n GLY 54 CO 0.00 0.00 0.00 -0.98 0.00 0.00 0.00 173.32 172.34 1pkt s TRP 55 N 0.00 -0.08 0.04 1.61 0.52 -1.26 -2.27 118.94 117.50 1pkt s TRP 55 Ca 0.00 0.11 0.01 0.00 0.02 0.00 0.00 56.10 56.24 1pkt s TRP 55 Cb 0.00 0.03 -0.03 0.00 -1.15 0.00 0.00 33.47 32.32 1pkt s TRP 55 CO 0.00 -0.31 -0.06 -0.51 0.02 0.00 0.00 176.95 176.09 1pkt s LEU 56 N -1.20 2.31 -0.36 2.99 1.02 -0.60 -4.81 118.68 118.02 1pkt s LEU 56 Ca -0.13 -0.64 -0.06 0.00 0.02 0.00 0.00 54.13 53.33 1pkt s LEU 56 Cb -0.06 -0.05 0.06 0.00 0.02 0.00 0.00 46.19 46.16 1pkt s LEU 56 CO 0.03 -0.30 0.13 0.21 0.02 0.00 0.00 176.35 176.43 1pkt s ASN 57 N -1.87 5.29 0.00 2.29 3.04 -1.26 -1.36 114.94 121.06 1pkt s ASN 57 Ca -0.07 -1.37 0.00 0.00 0.04 0.00 0.00 52.86 51.46 1pkt s ASN 57 Cb -0.06 -1.86 0.00 0.00 -1.54 0.00 0.00 41.25 37.79 1pkt s ASN 57 CO -0.02 -0.39 0.00 0.61 -3.04 0.00 0.00 177.10 174.27 1pkt n GLY 58 N 4.76 5.94 3.19 1.21 0.00 -0.88 -4.29 105.19 115.12 1pkt n GLY 58 Ca -0.11 -1.60 -0.34 0.00 0.00 0.00 0.00 46.02 43.98 1pkt n GLY 58 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 1pkt s TYR 59 N -0.43 2.96 -1.34 1.61 5.04 -0.56 -2.52 117.35 122.10 1pkt s TYR 59 Ca 0.00 -1.51 -0.17 0.00 -2.44 0.00 0.00 57.07 52.95 1pkt s TYR 59 Cb 0.00 -2.01 0.05 0.00 0.35 0.00 0.00 41.96 40.35 1pkt s TYR 59 CO 0.00 -0.73 1.92 -1.71 -1.34 0.00 0.00 175.55 173.69 1pkt n ASN 60 N 4.66 4.45 -0.24 4.32 2.85 -0.37 -1.79 115.26 129.14 1pkt n ASN 60 Ca -0.18 -2.88 0.06 0.00 -0.11 0.00 0.00 54.58 51.47 1pkt n ASN 60 Cb 0.49 -1.70 0.31 0.00 1.24 0.00 0.00 39.78 40.11 1pkt n ASN 60 CO 0.00 0.00 0.00 -0.08 -2.11 0.00 0.00 177.26 175.07 1pkt h GLU 61 N 7.12 0.82 -0.34 1.20 4.81 -1.85 2.15 114.58 128.49 1pkt h GLU 61 Ca 0.48 -0.05 -0.00 0.00 -0.13 0.00 0.00 59.36 59.66 1pkt h GLU 61 Cb 0.79 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 29.97 1pkt h GLU 61 CO 1.61 0.55 0.21 1.15 -0.73 0.00 0.00 179.01 181.79 1pkt h THR 62 N 0.85 1.10 0.00 0.32 2.02 -1.86 -2.73 112.91 112.61 1pkt h THR 62 Ca 0.36 -0.21 0.00 0.00 0.77 0.00 0.00 66.41 67.34 1pkt h THR 62 Cb 0.31 0.61 0.00 0.00 -1.74 0.00 0.00 68.15 67.33 1pkt h THR 62 CO -0.14 0.10 -0.04 0.35 0.37 0.00 0.00 175.52 176.17 1pkt n THR 63 N -4.47 1.58 -4.22 3.16 -2.24 -0.19 -5.00 114.28 102.90 1pkt n THR 63 Ca 0.02 -1.87 -0.38 0.00 -2.27 0.00 0.00 64.05 59.55 1pkt n THR 63 Cb 0.08 -0.05 -0.05 0.00 -2.10 0.00 0.00 70.33 68.21 1pkt n THR 63 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1pkt n GLY 64 N -1.16 -0.42 2.64 3.38 0.00 0.71 -4.92 105.19 105.41 1pkt n GLY 64 Ca 0.12 0.24 -0.24 0.00 0.00 0.00 0.00 46.02 46.15 1pkt n GLY 64 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1pkt s GLU 65 N -7.42 0.02 0.05 1.61 -6.30 -0.69 -4.95 118.70 101.02 1pkt s GLU 65 Ca 0.21 0.08 -0.17 0.00 -2.50 0.00 0.00 54.97 52.59 1pkt s GLU 65 Cb -0.12 -1.39 -0.06 0.00 0.00 0.00 0.00 34.13 32.56 1pkt s GLU 65 CO 0.99 -0.56 0.49 0.50 0.02 0.00 0.00 175.26 176.70 1pkt s ARG 66 N 2.16 4.05 0.00 4.30 3.52 -1.26 -1.24 118.95 130.48 1pkt s ARG 66 Ca 0.03 0.56 0.00 0.00 -0.13 0.00 0.00 55.73 56.19 1pkt s ARG 66 Cb -0.15 -3.20 0.00 0.00 -1.56 0.00 0.00 34.95 30.04 1pkt s ARG 66 CO -0.07 0.65 0.00 0.41 -0.81 0.00 0.00 175.30 175.48 1pkt n GLY 67 N 1.68 -0.94 3.96 8.12 0.00 -1.05 -4.79 105.19 112.17 1pkt n GLY 67 Ca -0.12 -1.03 -0.22 0.00 0.00 0.00 0.00 46.02 44.65 1pkt n GLY 67 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pkt s ASP 68 N -4.00 5.67 -0.10 1.61 1.11 -0.76 -2.07 116.67 118.13 1pkt s ASP 68 Ca 0.00 0.17 -0.30 0.00 0.18 0.00 0.00 52.55 52.60 1pkt s ASP 68 Cb 0.00 -1.31 0.12 0.00 1.07 0.00 0.00 42.92 42.80 1pkt s ASP 68 CO 0.00 -0.83 0.95 0.72 1.18 0.00 0.00 175.17 177.20 1pkt s PHE 69 N -2.60 -0.36 -0.09 4.23 -0.71 -0.46 -1.30 117.98 116.68 1pkt s PHE 69 Ca 0.51 0.49 -0.31 0.00 -1.04 0.00 0.00 56.93 56.58 1pkt s PHE 69 Cb -0.10 0.48 -0.09 0.00 -1.21 0.00 0.00 43.02 42.10 1pkt s PHE 69 CO 0.38 -0.42 2.04 -2.30 -1.34 0.00 0.00 175.22 173.58 1pkt n PRO 70 N 0.37 2.33 0.21 1.99 -0.02 -1.26 -1.56 135.00 137.05 1pkt n PRO 70 Ca -0.10 0.80 0.06 0.00 -2.02 0.00 0.00 63.50 62.24 1pkt n PRO 70 Cb 0.59 -2.95 0.47 0.00 -0.02 0.00 0.00 33.50 31.60 1pkt n PRO 70 CO 0.00 0.00 0.00 0.78 1.98 0.00 0.00 175.50 178.26 1pkt h GLY 71 N 11.64 0.00 2.00 -1.23 0.00 -1.69 -2.28 103.07 111.50 1pkt h GLY 71 Ca -0.46 0.00 -0.03 0.00 0.00 0.00 0.00 47.33 46.84 1pkt h GLY 71 CO 0.95 0.00 -0.15 -0.91 0.00 0.00 0.00 176.54 176.44 1pkt h THR 72 N 0.00 0.90 -0.21 4.70 1.35 -1.80 -1.06 112.91 116.80 1pkt h THR 72 Ca -0.00 -0.53 -0.07 0.00 -0.55 0.00 0.00 66.41 65.25 1pkt h THR 72 Cb 0.54 1.31 -0.04 0.00 -1.73 0.00 0.00 68.15 68.22 1pkt h THR 72 CO 0.04 0.14 0.09 -1.22 -0.25 0.00 0.00 175.52 174.32 1pkt n TYR 73 N -4.08 0.70 -4.22 4.73 4.01 -0.86 -4.73 117.16 112.71 1pkt n TYR 73 Ca -0.02 -0.53 -0.14 0.00 -0.16 0.00 0.00 57.90 57.05 1pkt n TYR 73 Cb 0.23 -0.32 -0.09 0.00 -0.31 0.00 0.00 39.34 38.84 1pkt n TYR 73 CO 0.00 0.00 0.00 0.14 -0.46 0.00 0.00 176.86 176.54 1pkt s VAL 74 N -1.19 0.00 -0.38 -0.72 -7.23 -0.63 0.40 120.40 110.65 1pkt s VAL 74 Ca 0.15 -1.98 0.04 0.00 -1.81 0.00 0.00 61.98 58.38 1pkt s VAL 74 Cb 0.12 -2.50 0.16 0.00 0.56 0.00 0.00 36.38 34.72 1pkt s VAL 74 CO 0.04 0.00 0.40 -1.83 -0.31 0.00 0.00 175.10 173.40 1pkt s GLU 75 N -3.92 0.68 0.08 4.82 -1.05 0.11 -4.56 118.70 114.86 1pkt s GLU 75 Ca 0.39 -0.87 -0.36 0.00 -0.15 0.00 0.00 54.97 53.98 1pkt s GLU 75 Cb 0.05 -0.67 -0.18 0.00 -0.44 0.00 0.00 34.13 32.89 1pkt s GLU 75 CO 0.17 -1.21 0.96 0.98 0.95 0.00 0.00 175.26 177.11 1pkt n TYR 76 N 4.17 0.49 -0.13 4.83 9.36 -1.26 -2.59 117.16 132.03 1pkt n TYR 76 Ca 0.12 0.96 0.00 0.00 3.32 0.00 0.00 57.90 62.30 1pkt n TYR 76 Cb 0.46 -2.10 0.00 0.00 -0.63 0.00 0.00 39.34 37.08 1pkt n TYR 76 CO 0.00 0.00 0.00 -0.89 0.22 0.00 0.00 176.86 176.19 1pkt n ILE 77 N 1.17 0.00 -0.08 2.97 2.08 -0.85 -4.88 119.36 119.78 1pkt n ILE 77 Ca 0.19 -0.42 0.00 0.00 0.56 0.00 0.00 62.75 63.08 1pkt n ILE 77 Cb 0.15 1.13 0.00 0.00 -0.75 0.00 0.00 39.64 40.17 1pkt n ILE 77 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1pkt n GLY 78 N 0.20 0.91 0.00 7.39 0.00 -1.22 -5.06 105.19 107.42 1pkt n GLY 78 Ca 0.00 -1.90 0.00 0.00 0.00 0.00 0.00 46.02 44.12 1pkt n GLY 78 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36