#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pkt s GLY 5 N 0.00 -0.56 -0.22 0.62 0.00 -1.26 -4.40 107.32 101.50 1pkt s GLY 5 Ca 0.00 1.43 -0.25 0.00 0.00 0.00 0.00 44.72 45.90 1pkt s GLY 5 CO 0.00 1.05 0.84 -0.19 0.00 0.00 0.00 173.10 174.80 1pkt s TYR 6 N -1.01 3.35 -0.12 1.90 1.51 -0.17 -4.73 117.35 118.09 1pkt s TYR 6 Ca -0.09 1.19 0.02 0.00 -1.01 0.00 0.00 57.07 57.18 1pkt s TYR 6 Cb -0.01 -3.04 -0.01 0.00 -0.11 0.00 0.00 41.96 38.79 1pkt s TYR 6 CO 0.09 -0.34 -0.18 -0.65 -1.11 0.00 0.00 175.55 173.35 1pkt s GLN 7 N 2.60 3.23 0.47 -0.62 -0.21 -0.71 -0.68 119.66 123.74 1pkt s GLN 7 Ca 0.36 -0.78 0.04 0.00 0.02 0.00 0.00 55.36 55.01 1pkt s GLN 7 Cb -0.16 -2.48 -0.04 0.00 1.00 0.00 0.00 33.01 31.34 1pkt s GLN 7 CO 0.09 0.20 0.04 0.71 -2.12 0.00 0.00 175.29 174.21 1pkt s TYR 8 N 0.35 2.15 -0.14 0.91 2.02 -0.81 -2.36 117.35 119.47 1pkt s TYR 8 Ca -0.15 -0.81 0.01 0.00 -0.37 0.00 0.00 57.07 55.75 1pkt s TYR 8 Cb -0.17 -1.72 -0.00 0.00 -0.40 0.00 0.00 41.96 39.67 1pkt s TYR 8 CO 0.07 0.26 -0.17 0.50 -1.57 0.00 0.00 175.55 174.64 1pkt s ARG 9 N -3.84 3.19 0.21 -0.62 3.52 -1.04 -2.08 118.95 118.28 1pkt s ARG 9 Ca 0.21 -0.78 -0.32 0.00 -0.13 0.00 0.00 55.73 54.71 1pkt s ARG 9 Cb 0.05 -2.55 -0.14 0.00 -1.56 0.00 0.00 34.95 30.75 1pkt s ARG 9 CO 0.11 0.06 1.44 0.00 -0.81 0.00 0.00 175.30 176.11 1pkt n ALA 10 N 3.90 1.02 -0.07 6.12 0.00 -0.94 -1.73 120.51 128.81 1pkt n ALA 10 Ca -0.19 0.43 -0.09 0.00 0.00 0.00 0.00 53.44 53.58 1pkt n ALA 10 Cb 0.52 -2.28 -0.07 0.00 0.00 0.00 0.00 19.45 17.62 1pkt n ALA 10 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.50 178.78 1pkt n LEU 11 N 2.51 2.63 0.00 0.00 4.77 -0.13 -2.75 117.00 124.03 1pkt n LEU 11 Ca 0.13 -0.07 0.00 0.00 -0.03 0.00 0.00 56.01 56.05 1pkt n LEU 11 Cb 0.30 -0.41 0.00 0.00 -2.33 0.00 0.00 43.42 40.98 1pkt n LEU 11 CO 0.63 0.69 0.00 -1.22 -1.33 0.00 0.00 177.39 176.15 1pkt n TYR 12 N -2.86 -0.02 -4.53 -1.77 4.02 -1.00 -4.49 117.16 106.51 1pkt n TYR 12 Ca -0.25 0.00 -0.25 0.00 -0.01 0.00 0.00 57.90 57.39 1pkt n TYR 12 Cb 0.78 0.00 -0.14 0.00 -0.02 0.00 0.00 39.34 39.97 1pkt n TYR 12 CO 0.00 0.00 0.00 0.16 -1.01 0.00 0.00 176.86 176.01 1pkt s ASP 13 N 0.58 2.53 -0.27 7.72 -4.77 -1.26 -1.16 116.67 120.04 1pkt s ASP 13 Ca 0.00 -0.58 -0.03 0.00 -3.30 0.00 0.00 52.55 48.64 1pkt s ASP 13 Cb 0.00 -0.19 0.16 0.00 -1.09 0.00 0.00 42.92 41.80 1pkt s ASP 13 CO 0.00 0.13 0.51 -0.47 0.70 0.00 0.00 175.17 176.04 1pkt s TYR 14 N -0.92 -1.26 -0.18 2.11 5.04 -0.49 -4.99 117.35 116.67 1pkt s TYR 14 Ca 0.07 1.42 -0.29 0.00 -2.44 0.00 0.00 57.07 55.83 1pkt s TYR 14 Cb -0.09 0.37 -0.00 0.00 0.35 0.00 0.00 41.96 42.58 1pkt s TYR 14 CO 0.03 -0.78 1.06 -1.59 -1.34 0.00 0.00 175.55 172.93 1pkt s LYS 15 N 2.73 4.31 -0.33 4.97 -2.85 -1.26 -2.26 119.74 125.05 1pkt s LYS 15 Ca 0.15 1.42 -0.38 0.00 -1.00 0.00 0.00 55.97 56.16 1pkt s LYS 15 Cb -0.15 -3.62 -0.14 0.00 -2.06 0.00 0.00 37.83 31.86 1pkt s LYS 15 CO -0.18 -0.54 1.99 0.36 0.10 0.00 0.00 175.35 177.08 1pkt n LYS 16 N 5.90 1.04 0.00 1.78 0.00 -1.03 -4.85 118.16 120.99 1pkt n LYS 16 Ca 0.11 0.34 0.00 0.00 -0.00 0.00 0.00 58.31 58.76 1pkt n LYS 16 Cb 0.47 -2.21 0.00 0.00 -0.00 0.00 0.00 35.03 33.28 1pkt n LYS 16 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.40 176.55 1pkt n GLU 17 N 6.90 0.00 -2.69 -1.58 0.28 -1.26 -4.96 120.64 117.33 1pkt n GLU 17 Ca 0.36 0.19 -0.24 0.00 -0.16 0.00 0.00 57.16 57.31 1pkt n GLU 17 Cb 0.16 -0.63 0.03 0.00 1.43 0.00 0.00 31.44 32.42 1pkt n GLU 17 CO 0.00 0.00 0.00 1.03 -0.16 0.00 0.00 177.13 178.00 1pkt s ARG 18 N -0.79 2.85 0.00 3.44 0.52 -1.26 -4.93 118.95 118.78 1pkt s ARG 18 Ca 0.00 -0.39 0.06 0.00 -0.52 0.00 0.00 55.73 54.88 1pkt s ARG 18 Cb 0.00 -2.43 0.27 0.00 0.52 0.00 0.00 34.95 33.31 1pkt s ARG 18 CO 0.00 -0.55 1.19 0.39 0.02 0.00 0.00 175.30 176.34 1pkt n GLU 19 N -2.34 0.01 0.17 3.54 -0.58 -1.26 -1.54 120.64 118.63 1pkt n GLU 19 Ca 0.04 0.38 0.06 0.00 -0.42 0.00 0.00 57.16 57.22 1pkt n GLU 19 Cb 0.58 -1.50 0.07 0.00 -0.57 0.00 0.00 31.44 30.03 1pkt n GLU 19 CO 0.00 0.00 0.00 0.93 -0.48 0.00 0.00 177.13 177.58 1pkt h GLU 20 N 0.00 0.00 -6.22 3.49 4.39 -1.96 -3.46 114.58 110.82 1pkt h GLU 20 Ca 0.00 0.00 -0.54 0.00 0.34 0.00 0.00 59.36 59.16 1pkt h GLU 20 Cb 0.10 0.00 -0.07 0.00 -0.10 0.00 0.00 28.75 28.68 1pkt h GLU 20 CO 0.00 0.30 -0.58 0.16 -1.16 0.00 0.00 179.01 177.72 1pkt s ASP 21 N -6.32 5.14 0.00 1.42 1.47 -0.59 -2.02 116.67 115.77 1pkt s ASP 21 Ca 0.05 -0.36 0.00 0.00 1.18 0.00 0.00 52.55 53.42 1pkt s ASP 21 Cb 0.07 -1.20 0.00 0.00 -0.34 0.00 0.00 42.92 41.45 1pkt s ASP 21 CO 0.72 0.01 0.00 2.30 0.68 0.00 0.00 175.17 178.88 1pkt n ILE 22 N -0.81 0.00 -3.65 2.11 -5.35 -0.91 -4.58 119.36 106.16 1pkt n ILE 22 Ca -0.08 0.00 -0.40 0.00 -0.27 0.00 0.00 62.75 62.01 1pkt n ILE 22 Cb 0.57 -0.44 -0.11 0.00 -1.74 0.00 0.00 39.64 37.92 1pkt n ILE 22 CO 0.00 0.00 0.00 -1.81 -1.76 0.00 0.00 176.55 172.98 1pkt s ASP 23 N -0.95 5.58 0.08 7.28 1.11 -1.26 -2.48 116.67 126.03 1pkt s ASP 23 Ca 0.00 -1.15 0.07 0.00 0.18 0.00 0.00 52.55 51.65 1pkt s ASP 23 Cb 0.00 -1.96 -0.04 0.00 1.07 0.00 0.00 42.92 41.99 1pkt s ASP 23 CO 0.00 -0.40 -0.12 -1.48 1.18 0.00 0.00 175.17 174.35 1pkt s LEU 24 N 1.48 2.94 -0.17 1.23 2.34 -0.96 -4.68 118.68 120.87 1pkt s LEU 24 Ca 0.01 -0.37 -0.18 0.00 0.06 0.00 0.00 54.13 53.64 1pkt s LEU 24 Cb -0.20 -1.74 0.05 0.00 -0.56 0.00 0.00 46.19 43.74 1pkt s LEU 24 CO 0.04 0.21 0.50 -1.00 -1.06 0.00 0.00 176.35 175.04 1pkt s HIS 25 N -1.12 -0.53 0.14 3.48 0.09 -1.26 -1.40 115.29 114.70 1pkt s HIS 25 Ca 0.19 1.24 -0.32 0.00 -0.00 0.00 0.00 55.06 56.17 1pkt s HIS 25 Cb -0.11 0.20 -0.18 0.00 -0.00 0.00 0.00 32.58 32.49 1pkt s HIS 25 CO 0.11 -0.30 0.80 -0.11 -0.00 0.00 0.00 174.74 175.24 1pkt n LEU 26 N 2.56 -0.35 0.00 0.89 7.94 -0.31 -0.22 117.00 127.51 1pkt n LEU 26 Ca -0.14 1.14 0.00 0.00 -1.11 0.00 0.00 56.01 55.90 1pkt n LEU 26 Cb 0.56 -0.99 0.00 0.00 0.53 0.00 0.00 43.42 43.52 1pkt n LEU 26 CO 0.12 -2.35 0.00 0.61 -1.11 0.00 0.00 177.39 174.66 1pkt n GLY 27 N 1.81 0.78 3.95 -3.96 0.00 -1.11 -4.95 105.19 101.71 1pkt n GLY 27 Ca 0.18 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.97 1pkt n GLY 27 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1pkt s ASP 28 N -2.84 5.20 -0.07 1.61 1.11 0.69 -4.89 116.67 117.49 1pkt s ASP 28 Ca 0.00 0.20 0.04 0.00 0.18 0.00 0.00 52.55 52.97 1pkt s ASP 28 Cb 0.00 -1.05 -0.00 0.00 1.07 0.00 0.00 42.92 42.94 1pkt s ASP 28 CO 0.00 -1.24 -0.21 -0.63 1.18 0.00 0.00 175.17 174.27 1pkt s ILE 29 N -2.91 1.75 -0.13 0.77 -1.09 -1.26 -2.22 121.20 116.10 1pkt s ILE 29 Ca 0.57 -0.87 0.01 0.00 -2.23 0.00 0.00 60.65 58.13 1pkt s ILE 29 Cb -0.10 -1.51 -0.01 0.00 -1.58 0.00 0.00 42.46 39.26 1pkt s ILE 29 CO 0.41 0.49 -0.15 -0.76 -1.23 0.00 0.00 174.94 173.70 1pkt s LEU 30 N 0.20 2.55 -0.91 2.97 1.02 -0.88 -2.80 118.68 120.84 1pkt s LEU 30 Ca -0.11 -0.40 -0.02 0.00 0.02 0.00 0.00 54.13 53.62 1pkt s LEU 30 Cb -0.15 -1.57 0.22 0.00 0.02 0.00 0.00 46.19 44.72 1pkt s LEU 30 CO 0.05 0.14 0.80 0.41 0.02 0.00 0.00 176.35 177.78 1pkt n THR 31 N 3.69 3.08 -2.65 5.49 -1.04 -0.79 -1.92 114.28 120.14 1pkt n THR 31 Ca -0.18 -5.13 -0.43 0.00 -2.04 0.00 0.00 64.05 56.26 1pkt n THR 31 Cb 0.52 -2.37 -0.02 0.00 -1.82 0.00 0.00 70.33 66.64 1pkt n THR 31 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1pkt s VAL 32 N -1.43 4.55 0.43 12.58 1.01 0.14 -1.68 120.40 136.01 1pkt s VAL 32 Ca 0.28 1.77 -0.06 0.00 0.00 0.00 0.00 61.98 63.97 1pkt s VAL 32 Cb -0.06 -4.39 0.09 0.00 0.00 0.00 0.00 36.38 32.02 1pkt s VAL 32 CO -0.12 -0.42 0.21 0.59 0.00 0.00 0.00 175.10 175.37 1pkt n ASN 33 N 6.74 -2.12 -0.05 3.32 3.02 -1.26 -1.00 115.26 123.91 1pkt n ASN 33 Ca 0.12 -0.22 -0.03 0.00 -0.03 0.00 0.00 54.58 54.42 1pkt n ASN 33 Cb 0.47 -0.31 -0.01 0.00 -0.61 0.00 0.00 39.78 39.32 1pkt n ASN 33 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1pkt n LYS 34 N -1.91 0.34 0.25 3.52 5.02 -1.26 -3.57 118.16 120.55 1pkt n LYS 34 Ca 0.03 0.46 -0.16 0.00 -2.02 0.00 0.00 58.31 56.63 1pkt n LYS 34 Cb 0.15 -1.46 -0.08 0.00 -0.02 0.00 0.00 35.03 33.62 1pkt n LYS 34 CO 0.00 0.00 0.00 0.78 -0.52 0.00 0.00 177.40 177.66 1pkt h GLY 35 N -0.75 -0.63 1.33 0.72 0.00 -1.94 -0.14 103.07 101.65 1pkt h GLY 35 Ca 0.00 0.24 0.00 0.00 0.00 0.00 0.00 47.33 47.57 1pkt h GLY 35 CO 0.00 -0.23 0.33 0.23 0.00 0.00 0.00 176.54 176.87 1pkt h SER 36 N -0.61 0.00 0.38 0.19 0.87 -1.93 0.40 113.55 112.86 1pkt h SER 36 Ca -0.06 0.00 -0.32 0.00 -1.23 0.00 0.00 61.79 60.19 1pkt h SER 36 Cb 0.47 0.00 -0.00 0.00 -0.44 0.00 0.00 62.40 62.43 1pkt h SER 36 CO 0.09 0.00 -1.59 0.25 -0.53 0.00 0.00 176.83 175.04 1pkt h LEU 37 N 0.00 0.45 -0.29 2.23 5.85 -1.13 -3.28 115.31 119.14 1pkt h LEU 37 Ca 0.00 -0.64 0.00 0.00 0.84 0.00 0.00 57.88 58.08 1pkt h LEU 37 Cb 0.66 -0.15 0.00 0.00 0.37 0.00 0.00 40.66 41.54 1pkt h LEU 37 CO 0.00 1.54 -0.10 0.52 -0.34 0.00 0.00 178.44 180.06 1pkt n VAL 38 N -3.49 0.00 0.11 1.05 0.31 0.12 -3.82 118.33 112.60 1pkt n VAL 38 Ca -0.19 -0.07 0.19 0.00 -0.01 0.00 0.00 64.34 64.26 1pkt n VAL 38 Cb 1.05 -0.05 0.67 0.00 -0.91 0.00 0.00 33.84 34.60 1pkt n VAL 38 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1pkt h ALA 39 N 3.70 2.09 -0.44 3.52 0.00 -0.95 0.46 119.26 127.64 1pkt h ALA 39 Ca 0.00 -0.01 -0.25 0.00 0.00 0.00 0.00 54.91 54.65 1pkt h ALA 39 Cb 0.35 0.03 -0.13 0.00 0.00 0.00 0.00 17.79 18.04 1pkt h ALA 39 CO 0.00 -0.79 0.32 -0.11 0.00 0.00 0.00 179.25 178.67 1pkt n LEU 40 N -3.38 5.20 -2.41 0.00 7.94 -1.25 -4.79 117.00 118.31 1pkt n LEU 40 Ca 0.08 -2.68 -0.08 0.00 -1.11 0.00 0.00 56.01 52.21 1pkt n LEU 40 Cb 0.75 -0.78 -0.01 0.00 0.53 0.00 0.00 43.42 43.91 1pkt n LEU 40 CO 0.22 0.89 -0.10 0.61 -1.11 0.00 0.00 177.39 177.90 1pkt n GLY 41 N -0.01 -0.44 2.18 -3.96 0.00 0.16 -4.86 105.19 98.26 1pkt n GLY 41 Ca 0.27 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.20 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 -3.00 -1.87 -3.07 1.61 3.01 -1.18 -5.00 117.46 107.95 1pkt n PHE 42 Ca -0.09 0.08 -0.09 0.00 1.01 0.00 0.00 57.45 58.36 1pkt n PHE 42 Cb 0.56 -1.00 0.03 0.00 -0.01 0.00 0.00 39.48 39.06 1pkt n PHE 42 CO 0.00 0.00 0.00 0.43 1.01 0.00 0.00 176.76 178.20 1pkt n SER 43 N -0.58 1.02 -4.47 4.37 7.64 -1.26 -5.04 113.62 115.30 1pkt n SER 43 Ca 0.04 -1.71 -0.43 0.00 1.01 0.00 0.00 58.87 57.78 1pkt n SER 43 Cb 0.17 -0.18 -0.05 0.00 -1.01 0.00 0.00 64.21 63.15 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 -2.60 6.25 0.00 6.43 2.15 -1.26 -3.79 116.67 123.85 1pkt s ASP 44 Ca 0.26 -0.77 0.00 0.00 0.43 0.00 0.00 52.55 52.48 1pkt s ASP 44 Cb -0.02 -2.37 0.00 0.00 -0.30 0.00 0.00 42.92 40.23 1pkt s ASP 44 CO 0.17 -1.16 0.00 0.61 -0.17 0.00 0.00 175.17 174.62 1pkt n GLY 45 N 5.20 0.56 1.62 2.66 0.00 -1.26 -4.91 105.19 109.05 1pkt n GLY 45 Ca -0.03 -0.23 -0.12 0.00 0.00 0.00 0.00 46.02 45.64 1pkt n GLY 45 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1pkt n GLN 46 N -2.82 1.70 0.05 1.61 7.27 -1.25 -4.10 117.38 119.83 1pkt n GLN 46 Ca 0.00 -1.55 0.12 0.00 0.07 0.00 0.00 57.00 55.64 1pkt n GLN 46 Cb 0.00 -1.62 0.28 0.00 2.41 0.00 0.00 30.24 31.31 1pkt n GLN 46 CO 0.00 0.00 0.00 -1.91 0.07 0.00 0.00 177.06 175.22 1pkt n GLU 47 N -0.32 0.18 0.00 3.69 0.00 -1.26 -3.48 120.64 119.45 1pkt n GLU 47 Ca 0.30 0.07 0.08 0.00 0.00 0.00 0.00 57.16 57.62 1pkt n GLU 47 Cb 1.09 -1.64 0.50 0.00 0.00 0.00 0.00 31.44 31.39 1pkt n GLU 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1pkt n ALA 48 N -1.70 2.55 -3.15 4.31 0.00 -1.26 -3.80 120.51 117.47 1pkt n ALA 48 Ca 0.05 -0.10 -0.23 0.00 0.00 0.00 0.00 53.44 53.15 1pkt n ALA 48 Cb 0.40 -1.27 -0.05 0.00 0.00 0.00 0.00 19.45 18.53 1pkt n ALA 48 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1pkt n ARG 49 N -0.77 1.82 0.28 0.00 1.74 -1.23 -4.66 116.66 113.83 1pkt n ARG 49 Ca 0.13 -3.97 0.16 0.00 -0.77 0.00 0.00 57.85 53.40 1pkt n ARG 49 Cb 0.06 -1.85 0.93 0.00 -1.02 0.00 0.00 32.46 30.57 1pkt n ARG 49 CO 0.00 0.00 0.00 -1.35 -1.52 0.00 0.00 177.63 174.76 1pkt h PRO 50 N 3.34 0.00 -0.29 5.56 0.11 -1.79 -1.68 132.00 137.25 1pkt h PRO 50 Ca 0.12 0.00 -0.10 0.00 0.11 0.00 0.00 66.00 66.13 1pkt h PRO 50 Cb 0.77 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 31.87 1pkt h PRO 50 CO 0.64 0.00 -0.20 0.93 -0.21 0.00 0.00 178.00 179.15 1pkt h GLU 51 N 0.00 0.65 0.00 1.05 3.07 -1.80 -2.56 114.58 114.99 1pkt h GLU 51 Ca 0.02 -0.31 0.00 0.00 -0.50 0.00 0.00 59.36 58.57 1pkt h GLU 51 Cb 0.14 -0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.05 1pkt h GLU 51 CO -0.00 0.91 0.00 0.39 -1.40 0.00 0.00 179.01 178.91 1pkt n GLU 52 N -4.35 0.32 0.09 2.33 1.02 -0.69 -3.39 120.64 115.98 1pkt n GLU 52 Ca -0.04 0.00 -0.22 0.00 -0.02 0.00 0.00 57.16 56.89 1pkt n GLU 52 Cb 0.42 -1.50 -0.15 0.00 -0.02 0.00 0.00 31.44 30.19 1pkt n GLU 52 CO 0.00 0.00 0.00 0.82 1.18 0.00 0.00 177.13 179.13 1pkt h ILE 53 N 0.00 1.40 0.00 -3.67 2.04 -1.00 -3.49 117.51 112.80 1pkt h ILE 53 Ca 0.00 -2.58 0.00 0.00 1.00 0.00 0.00 64.86 63.28 1pkt h ILE 53 Cb 0.34 3.09 0.00 0.00 -0.74 0.00 0.00 36.82 39.51 1pkt h ILE 53 CO 0.00 0.75 0.00 0.61 0.00 0.00 0.00 178.15 179.51 1pkt n GLY 54 N 1.65 2.27 3.06 5.37 0.00 -1.11 -4.96 105.19 111.47 1pkt n GLY 54 Ca -0.15 -0.73 -0.13 0.00 0.00 0.00 0.00 46.02 45.02 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 -0.46 0.14 1.61 0.52 -1.26 -1.79 118.94 117.71 1pkt s TRP 55 Ca 0.00 1.01 0.04 0.00 0.02 0.00 0.00 56.10 57.18 1pkt s TRP 55 Cb 0.00 0.04 -0.04 0.00 -1.15 0.00 0.00 33.47 32.32 1pkt s TRP 55 CO 0.00 -0.34 0.14 -0.51 0.02 0.00 0.00 176.95 176.26 1pkt s LEU 56 N 2.13 3.87 -0.15 2.99 1.02 -0.77 -4.80 118.68 122.98 1pkt s LEU 56 Ca -0.02 -0.06 0.01 0.00 0.02 0.00 0.00 54.13 54.08 1pkt s LEU 56 Cb -0.11 -2.49 0.02 0.00 0.02 0.00 0.00 46.19 43.62 1pkt s LEU 56 CO -0.09 0.09 -0.18 0.21 0.02 0.00 0.00 176.35 176.40 1pkt s ASN 57 N -2.95 2.90 0.00 2.29 3.84 -1.26 -1.37 114.94 118.39 1pkt s ASN 57 Ca 0.31 -0.56 0.00 0.00 0.21 0.00 0.00 52.86 52.82 1pkt s ASN 57 Cb -0.11 -1.33 0.00 0.00 -0.55 0.00 0.00 41.25 39.26 1pkt s ASN 57 CO 0.24 0.01 0.00 0.61 -2.79 0.00 0.00 177.10 175.16 1pkt n GLY 58 N 4.47 4.83 2.99 1.21 0.00 -0.65 -4.14 105.19 113.90 1pkt n GLY 58 Ca -0.19 -0.83 -0.31 0.00 0.00 0.00 0.00 46.02 44.69 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 0.61 2.71 -1.22 1.61 5.04 -0.67 -2.53 117.35 122.91 1pkt s TYR 59 Ca 0.00 -1.96 -0.20 0.00 -2.44 0.00 0.00 57.07 52.47 1pkt s TYR 59 Cb 0.00 -1.71 0.04 0.00 0.35 0.00 0.00 41.96 40.64 1pkt s TYR 59 CO 0.00 -0.81 1.71 1.21 -1.34 0.00 0.00 175.55 176.32 1pkt s ASN 60 N 1.29 6.48 0.41 4.32 3.84 0.58 -1.88 114.94 129.98 1pkt s ASN 60 Ca -0.07 -2.09 0.16 0.00 0.21 0.00 0.00 52.86 51.07 1pkt s ASN 60 Cb -0.19 -2.58 1.04 0.00 -0.55 0.00 0.00 41.25 38.97 1pkt s ASN 60 CO -0.06 -1.54 1.88 -0.33 -2.79 0.00 0.00 177.10 174.26 1pkt h GLU 61 N 8.42 0.44 -1.00 0.43 4.39 -1.75 0.47 114.58 125.98 1pkt h GLU 61 Ca 0.36 -0.03 0.15 0.00 0.34 0.00 0.00 59.36 60.18 1pkt h GLU 61 Cb 0.91 -0.10 -0.09 0.00 -0.10 0.00 0.00 28.75 29.37 1pkt h GLU 61 CO 1.41 0.29 0.62 1.15 -1.16 0.00 0.00 179.01 181.33 1pkt h THR 62 N 0.45 0.84 -0.28 1.13 2.02 -1.86 -0.97 112.91 114.24 1pkt h THR 62 Ca 0.44 -0.31 0.00 0.00 0.77 0.00 0.00 66.41 67.31 1pkt h THR 62 Cb 1.00 -0.14 0.00 0.00 -1.74 0.00 0.00 68.15 67.28 1pkt h THR 62 CO -0.16 0.16 0.00 1.07 0.37 0.00 0.00 175.52 176.96 1pkt n THR 63 N -4.66 0.66 -3.78 3.16 5.66 0.04 -4.98 114.28 110.38 1pkt n THR 63 Ca 0.20 -0.83 -0.23 0.00 -3.05 0.00 0.00 64.05 60.14 1pkt n THR 63 Cb 0.44 0.77 0.02 0.00 -1.55 0.00 0.00 70.33 70.01 1pkt n THR 63 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 1pkt n GLY 64 N 0.72 -0.31 3.31 1.09 0.00 0.14 -4.97 105.19 105.18 1pkt n GLY 64 Ca 0.12 0.14 -0.17 0.00 0.00 0.00 0.00 46.02 46.11 1pkt n GLY 64 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1pkt s GLU 65 N -6.17 1.46 0.00 1.61 0.41 -0.96 -4.99 118.70 110.06 1pkt s GLU 65 Ca 0.10 -1.81 -0.02 0.00 -0.41 0.00 0.00 54.97 52.83 1pkt s GLU 65 Cb -0.05 -0.13 -0.01 0.00 -1.78 0.00 0.00 34.13 32.17 1pkt s GLU 65 CO 0.83 -0.37 0.04 0.50 -0.49 0.00 0.00 175.26 175.76 1pkt s ARG 66 N -3.96 0.26 0.00 1.61 3.52 -1.26 -0.31 118.95 118.82 1pkt s ARG 66 Ca 0.37 -0.32 0.00 0.00 -0.13 0.00 0.00 55.73 55.65 1pkt s ARG 66 Cb 0.06 0.10 0.00 0.00 -1.56 0.00 0.00 34.95 33.56 1pkt s ARG 66 CO 0.15 -0.05 0.00 0.41 -0.81 0.00 0.00 175.30 175.00 1pkt n GLY 67 N 2.08 -0.48 3.92 8.12 0.00 -1.05 -4.74 105.19 113.05 1pkt n GLY 67 Ca -0.20 -1.09 -0.23 0.00 0.00 0.00 0.00 46.02 44.50 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 4.90 -0.11 1.61 1.11 -0.86 -1.63 116.67 117.69 1pkt s ASP 68 Ca 0.00 -0.97 -0.33 0.00 0.18 0.00 0.00 52.55 51.43 1pkt s ASP 68 Cb 0.00 0.03 0.12 0.00 1.07 0.00 0.00 42.92 44.15 1pkt s ASP 68 CO 0.00 -1.00 1.14 0.72 1.18 0.00 0.00 175.17 177.22 1pkt s PHE 69 N -2.64 -0.16 -0.02 4.23 -0.12 -0.47 -2.15 117.98 116.64 1pkt s PHE 69 Ca 0.45 0.07 -0.31 0.00 -0.05 0.00 0.00 56.93 57.09 1pkt s PHE 69 Cb -0.03 0.53 -0.10 0.00 -0.63 0.00 0.00 43.02 42.79 1pkt s PHE 69 CO 0.28 -0.32 1.97 -2.30 -0.05 0.00 0.00 175.22 174.80 1pkt n PRO 70 N -0.20 2.58 0.14 1.99 -0.02 -1.26 -1.85 135.00 136.38 1pkt n PRO 70 Ca -0.03 0.93 -0.01 0.00 -2.02 0.00 0.00 63.50 62.37 1pkt n PRO 70 Cb 0.60 -2.91 0.19 0.00 -0.02 0.00 0.00 33.50 31.35 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 10.56 0.00 1.70 -1.23 0.00 -1.46 -2.47 103.07 110.18 1pkt h GLY 71 Ca -0.49 0.00 0.00 0.00 0.00 0.00 0.00 47.33 46.84 1pkt h GLY 71 CO 0.95 0.00 0.00 -1.30 0.00 0.00 0.00 176.54 176.19 1pkt n THR 72 N -3.80 0.74 0.99 4.70 -2.24 -1.18 -1.72 114.28 111.76 1pkt n THR 72 Ca -0.01 0.19 0.11 0.00 -2.27 0.00 0.00 64.05 62.06 1pkt n THR 72 Cb 0.60 -0.95 -0.02 0.00 -2.10 0.00 0.00 70.33 67.86 1pkt n THR 72 CO 0.00 0.00 0.00 -1.22 -0.57 0.00 0.00 175.07 173.28 1pkt n TYR 73 N -1.35 0.00 -3.95 4.78 4.02 -0.93 -4.84 117.16 114.89 1pkt n TYR 73 Ca 0.06 0.00 -0.25 0.00 -0.01 0.00 0.00 57.90 57.70 1pkt n TYR 73 Cb 0.13 0.00 -0.04 0.00 -0.02 0.00 0.00 39.34 39.40 1pkt n TYR 73 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 176.86 175.99 1pkt s VAL 74 N -2.51 2.15 -0.40 -0.72 -7.23 -0.70 -0.96 120.40 110.03 1pkt s VAL 74 Ca 0.17 -1.56 0.02 0.00 -1.81 0.00 0.00 61.98 58.79 1pkt s VAL 74 Cb 0.18 -2.71 0.15 0.00 0.56 0.00 0.00 36.38 34.55 1pkt s VAL 74 CO 0.60 0.00 0.26 -1.83 -0.31 0.00 0.00 175.10 173.81 1pkt s GLU 75 N -4.07 0.90 0.33 4.82 -1.05 -0.71 -4.77 118.70 114.16 1pkt s GLU 75 Ca 0.39 -1.76 -0.24 0.00 -0.15 0.00 0.00 54.97 53.21 1pkt s GLU 75 Cb 0.00 -1.70 -0.15 0.00 -0.44 0.00 0.00 34.13 31.84 1pkt s GLU 75 CO 0.22 -1.24 0.44 0.98 0.95 0.00 0.00 175.26 176.62 1pkt n TYR 76 N 3.58 -0.81 -1.77 4.83 9.36 -1.26 -2.50 117.16 128.59 1pkt n TYR 76 Ca 0.15 0.74 0.00 0.00 3.32 0.00 0.00 57.90 62.11 1pkt n TYR 76 Cb 0.38 -1.94 0.00 0.00 -0.63 0.00 0.00 39.34 37.15 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 -0.51 0.00 0.00 2.97 5.41 -0.99 -4.84 119.36 121.39 1pkt n ILE 77 Ca 0.13 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.88 1pkt n ILE 77 Cb 0.34 0.49 0.00 0.00 -0.71 0.00 0.00 39.64 39.76 1pkt n ILE 77 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 1pkt n GLY 78 N 0.00 1.58 0.80 7.39 0.00 -1.23 -4.99 105.19 108.74 1pkt n GLY 78 Ca 0.00 -0.65 0.10 0.00 0.00 0.00 0.00 46.02 45.47 1pkt n GLY 78 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36