#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pkt s MET 1 N 0.00 4.11 -0.02 4.33 1.00 -1.26 -1.33 119.30 126.13 2pkt s MET 1 Ca 0.00 0.29 0.04 0.00 0.00 0.00 0.00 55.69 56.02 2pkt s MET 1 Cb 0.00 -3.34 -0.01 0.00 0.00 0.00 0.00 34.83 31.48 2pkt s MET 1 CO 0.00 0.41 -0.14 0.95 0.00 0.00 0.00 175.02 176.24 2pkt s THR 2 N -0.14 1.15 0.08 2.05 -4.23 -0.26 -4.95 115.64 109.34 2pkt s THR 2 Ca 0.21 -0.61 0.07 0.00 -1.18 0.00 0.00 61.69 60.19 2pkt s THR 2 Cb -0.15 -0.97 -0.04 0.00 1.34 0.00 0.00 72.50 72.69 2pkt s THR 2 CO 0.09 0.33 -0.13 -0.89 -0.54 0.00 0.00 174.62 173.48 2pkt s THR 3 N -0.24 3.16 -0.18 3.99 2.01 -1.26 -0.41 115.64 122.72 2pkt s THR 3 Ca 0.04 -1.24 -0.22 0.00 0.31 0.00 0.00 61.69 60.57 2pkt s THR 3 Cb -0.07 -2.43 0.06 0.00 0.01 0.00 0.00 72.50 70.07 2pkt s THR 3 CO -0.00 0.19 0.59 -1.58 -0.69 0.00 0.00 174.62 173.13 2pkt s GLN 4 N -1.92 0.76 -0.13 4.92 0.74 -0.22 -4.99 119.66 118.82 2pkt s GLN 4 Ca 0.19 0.65 -0.18 0.00 0.05 0.00 0.00 55.36 56.06 2pkt s GLN 4 Cb -0.11 0.36 -0.04 0.00 1.10 0.00 0.00 33.01 34.33 2pkt s GLN 4 CO 0.10 -0.13 0.49 -1.14 -0.55 0.00 0.00 175.29 174.06 2pkt s GLN 5 N -0.07 4.32 -0.11 1.67 0.74 -1.26 -0.61 119.66 124.34 2pkt s GLN 5 Ca -0.03 0.46 0.03 0.00 0.05 0.00 0.00 55.36 55.87 2pkt s GLN 5 Cb -0.04 -3.45 0.00 0.00 1.10 0.00 0.00 33.01 30.62 2pkt s GLN 5 CO 0.03 0.11 -0.22 0.42 -0.55 0.00 0.00 175.29 175.07 2pkt s ILE 6 N 0.77 2.14 -0.20 -2.34 -1.09 0.52 -4.99 121.20 116.02 2pkt s ILE 6 Ca 0.26 -0.98 -0.06 0.00 -2.23 0.00 0.00 60.65 57.64 2pkt s ILE 6 Cb -0.15 -1.83 -0.03 0.00 -1.58 0.00 0.00 42.46 38.86 2pkt s ILE 6 CO 0.10 0.55 0.02 -1.81 -1.23 0.00 0.00 174.94 172.58 2pkt s ASP 7 N 0.49 5.07 -0.10 3.58 1.01 -1.26 -1.39 116.67 124.06 2pkt s ASP 7 Ca -0.15 -0.13 0.01 0.00 0.71 0.00 0.00 52.55 52.99 2pkt s ASP 7 Cb -0.17 -1.87 -0.02 0.00 1.01 0.00 0.00 42.92 41.87 2pkt s ASP 7 CO 0.05 0.09 -0.13 -0.76 0.21 0.00 0.00 175.17 174.63 2pkt s LEU 8 N 0.88 2.76 -0.16 1.23 1.43 0.85 -4.98 118.68 120.70 2pkt s LEU 8 Ca 0.02 -0.27 -0.18 0.00 -1.03 0.00 0.00 54.13 52.67 2pkt s LEU 8 Cb -0.14 -1.60 -0.04 0.00 0.03 0.00 0.00 46.19 44.44 2pkt s LEU 8 CO 0.02 0.23 0.49 -1.58 0.23 0.00 0.00 176.35 175.74 2pkt s GLN 9 N -0.02 4.27 1.04 1.70 -0.44 -1.26 -0.73 119.66 124.21 2pkt s GLN 9 Ca -0.03 0.42 -0.17 0.00 -2.50 0.00 0.00 55.36 53.08 2pkt s GLN 9 Cb -0.14 -3.49 0.22 0.00 -1.64 0.00 0.00 33.01 27.96 2pkt s GLN 9 CO 0.04 0.02 1.22 0.20 0.50 0.00 0.00 175.29 177.27 2pkt s GLY 10 N 0.86 1.68 0.51 2.59 0.00 0.10 -4.82 107.32 108.24 2pkt s GLY 10 Ca 0.25 -1.02 -0.09 0.00 0.00 0.00 0.00 44.72 43.86 2pkt s GLY 10 CO 0.10 -0.24 0.88 2.56 0.00 0.00 0.00 173.10 176.40 2pkt s PRO 11 N -5.64 3.65 0.00 2.90 0.04 -1.26 -4.93 135.00 129.77 2pkt s PRO 11 Ca 0.71 0.50 0.00 0.00 0.04 0.00 0.00 61.00 62.26 2pkt s PRO 11 Cb -0.07 -2.27 0.00 0.00 0.04 0.00 0.00 34.50 32.20 2pkt s PRO 11 CO 0.54 -0.28 0.00 0.41 0.04 0.00 0.00 177.00 177.71 2pkt n GLY 12 N -2.13 -0.82 3.61 0.56 0.00 -1.26 -4.87 105.19 100.28 2pkt n GLY 12 Ca 0.03 -1.67 -0.38 0.00 0.00 0.00 0.00 46.02 44.00 2pkt n GLY 12 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 2pkt n PRO 13 N -0.52 0.88 0.15 1.61 -0.02 -1.26 -5.11 135.00 130.72 2pkt n PRO 13 Ca 0.00 0.34 0.08 0.00 -2.02 0.00 0.00 63.50 61.91 2pkt n PRO 13 Cb 0.00 -2.14 0.06 0.00 -0.02 0.00 0.00 33.50 31.40 2pkt n PRO 13 CO 0.00 0.00 0.00 -1.49 1.98 0.00 0.00 175.50 175.99 2pkt h TRP 14 N 0.48 0.00 -0.42 6.00 4.06 -2.00 -3.44 115.95 120.63 2pkt h TRP 14 Ca -0.48 0.00 0.00 0.00 2.06 0.00 0.00 58.89 60.47 2pkt h TRP 14 Cb 1.37 0.00 0.00 0.00 -1.00 0.00 0.00 29.16 29.53 2pkt h TRP 14 CO 0.37 0.17 0.00 0.41 -3.56 0.00 0.00 178.44 175.83 2pkt n GLY 15 N 1.19 1.01 3.04 1.49 0.00 -1.26 -0.87 105.19 109.79 2pkt n GLY 15 Ca 0.01 -0.34 -0.09 0.00 0.00 0.00 0.00 46.02 45.61 2pkt n GLY 15 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 2pkt s PHE 16 N -2.42 0.31 -0.25 1.61 -0.12 -1.26 -0.91 117.98 114.94 2pkt s PHE 16 Ca 0.00 -0.66 -0.10 0.00 -0.05 0.00 0.00 56.93 56.13 2pkt s PHE 16 Cb 0.00 -0.23 -0.04 0.00 -0.63 0.00 0.00 43.02 42.11 2pkt s PHE 16 CO 0.00 -0.28 0.14 0.50 -0.05 0.00 0.00 175.22 175.53 2pkt s ARG 17 N -2.34 3.92 -0.17 1.99 3.52 -0.32 -4.99 118.95 120.55 2pkt s ARG 17 Ca -0.08 -0.35 -0.08 0.00 -0.13 0.00 0.00 55.73 55.10 2pkt s ARG 17 Cb -0.03 -3.50 -0.04 0.00 -1.56 0.00 0.00 34.95 29.81 2pkt s ARG 17 CO -0.04 -0.07 0.10 -1.17 -0.81 0.00 0.00 175.30 173.31 2pkt s LEU 18 N 1.39 4.05 0.24 -0.88 2.96 -1.26 -1.30 118.68 123.87 2pkt s LEU 18 Ca 0.07 0.21 0.06 0.00 -0.22 0.00 0.00 54.13 54.24 2pkt s LEU 18 Cb -0.15 -2.02 -0.05 0.00 0.50 0.00 0.00 46.19 44.47 2pkt s LEU 18 CO 0.06 0.23 -0.06 0.68 -1.32 0.00 0.00 176.35 175.95 2pkt s VAL 19 N 0.02 1.40 0.00 1.68 -7.23 0.42 -4.96 120.40 111.74 2pkt s VAL 19 Ca 0.08 -2.10 0.00 0.00 -1.81 0.00 0.00 61.98 58.15 2pkt s VAL 19 Cb -0.12 -2.28 0.00 0.00 0.56 0.00 0.00 36.38 34.54 2pkt s VAL 19 CO 0.00 -0.41 0.00 0.61 -0.31 0.00 0.00 175.10 174.99 2pkt n GLY 20 N -0.45 -2.14 0.00 2.32 0.00 -1.26 -0.93 105.19 102.73 2pkt n GLY 20 Ca -0.06 -1.84 0.00 0.00 0.00 0.00 0.00 46.02 44.12 2pkt n GLY 20 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2pkt n GLY 21 N -0.06 4.23 0.32 -0.02 0.00 0.22 -4.14 105.19 105.74 2pkt n GLY 21 Ca 0.00 -1.31 0.01 0.00 0.00 0.00 0.00 46.02 44.72 2pkt n GLY 21 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 2pkt h LYS 22 N 0.00 0.77 0.00 1.61 1.63 -1.21 -1.18 116.57 118.20 2pkt h LYS 22 Ca 0.00 -0.06 0.00 0.00 -0.85 0.00 0.00 60.65 59.74 2pkt h LYS 22 Cb 0.00 -0.16 0.00 0.00 -0.60 0.00 0.00 32.23 31.47 2pkt h LYS 22 CO 0.00 0.55 0.00 0.38 -3.45 0.00 0.00 179.45 176.93 2pkt h ASP 23 N 0.79 0.00 0.01 4.20 2.03 -1.91 -1.97 116.42 119.57 2pkt h ASP 23 Ca 0.21 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.51 2pkt h ASP 23 Cb -0.02 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.48 2pkt h ASP 23 CO -0.04 0.00 -0.59 0.49 -1.03 0.00 0.00 179.24 178.07 2pkt n PHE 24 N -3.05 0.00 -3.70 4.15 3.72 -0.52 -4.97 117.46 113.09 2pkt n PHE 24 Ca -0.00 0.00 -0.28 0.00 -0.05 0.00 0.00 57.45 57.11 2pkt n PHE 24 Cb 0.23 -0.01 0.01 0.00 -0.94 0.00 0.00 39.48 38.76 2pkt n PHE 24 CO 0.00 0.00 0.00 0.39 -0.05 0.00 0.00 176.76 177.10 2pkt n GLU 25 N -0.43 -4.36 -5.10 -1.08 -0.58 -0.74 -4.95 120.64 103.40 2pkt n GLU 25 Ca 0.08 0.54 -0.29 0.00 -0.42 0.00 0.00 57.16 57.08 2pkt n GLU 25 Cb 0.43 -5.35 -0.16 0.00 -0.57 0.00 0.00 31.44 25.80 2pkt n GLU 25 CO 0.00 0.00 0.00 -0.65 -0.48 0.00 0.00 177.13 176.00 2pkt s GLN 26 N -6.39 1.84 0.41 3.49 -0.21 -1.01 -5.00 119.66 112.78 2pkt s GLN 26 Ca 0.56 -0.84 -0.27 0.00 0.02 0.00 0.00 55.36 54.83 2pkt s GLN 26 Cb -0.29 -1.80 -0.10 0.00 1.00 0.00 0.00 33.01 31.83 2pkt s GLN 26 CO 0.69 0.49 1.47 -2.30 -2.12 0.00 0.00 175.29 173.52 2pkt n PRO 27 N 2.44 2.49 -2.26 2.91 -0.02 -1.26 -0.61 135.00 138.68 2pkt n PRO 27 Ca -0.16 0.88 -0.43 0.00 -2.02 0.00 0.00 63.50 61.77 2pkt n PRO 27 Cb 0.52 -2.66 -0.02 0.00 -0.02 0.00 0.00 33.50 31.32 2pkt n PRO 27 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 2pkt s LEU 28 N -2.36 3.60 0.11 2.45 2.96 -1.26 -4.12 118.68 120.07 2pkt s LEU 28 Ca 0.57 1.00 -0.09 0.00 -0.22 0.00 0.00 54.13 55.39 2pkt s LEU 28 Cb -0.46 -3.54 -0.00 0.00 0.50 0.00 0.00 46.19 42.69 2pkt s LEU 28 CO 0.61 -1.46 0.21 0.00 -1.32 0.00 0.00 176.35 174.39 2pkt s ALA 29 N 5.66 -0.15 -0.21 5.97 0.00 -0.10 -0.88 121.76 132.06 2pkt s ALA 29 Ca 0.66 -0.70 -0.16 0.00 0.00 0.00 0.00 51.96 51.75 2pkt s ALA 29 Cb -0.16 0.60 -0.04 0.00 0.00 0.00 0.00 23.12 23.51 2pkt s ALA 29 CO 0.32 -0.55 0.41 0.42 0.00 0.00 0.00 175.76 176.36 2pkt s ILE 30 N -3.89 5.19 -0.89 0.00 1.01 0.09 -0.43 121.20 122.27 2pkt s ILE 30 Ca 0.09 0.71 0.10 0.00 0.00 0.00 0.00 60.65 61.55 2pkt s ILE 30 Cb 0.04 -3.73 -0.00 0.00 0.01 0.00 0.00 42.46 38.78 2pkt s ILE 30 CO -0.08 0.24 0.62 -1.54 0.00 0.00 0.00 174.94 174.18 2pkt n SER 31 N 4.58 1.20 -3.57 3.58 3.41 -0.42 -0.79 113.62 121.61 2pkt n SER 31 Ca -0.08 -1.10 -0.14 0.00 -0.26 0.00 0.00 58.87 57.29 2pkt n SER 31 Cb 0.51 0.45 -0.06 0.00 -0.26 0.00 0.00 64.21 64.85 2pkt n SER 31 CO 0.00 0.00 0.00 -0.60 -0.16 0.00 0.00 175.04 174.28 2pkt s ARG 32 N -1.31 0.83 -0.01 4.33 3.52 -1.25 -4.91 118.95 120.15 2pkt s ARG 32 Ca 0.08 0.43 0.02 0.00 -0.13 0.00 0.00 55.73 56.13 2pkt s ARG 32 Cb 0.08 0.40 -0.00 0.00 -1.56 0.00 0.00 34.95 33.86 2pkt s ARG 32 CO 0.24 -0.21 -0.06 0.08 -0.81 0.00 0.00 175.30 174.54 2pkt s VAL 33 N -0.65 0.47 -0.27 7.11 1.01 -1.26 -1.17 120.40 125.63 2pkt s VAL 33 Ca -0.05 -0.23 -0.13 0.00 0.00 0.00 0.00 61.98 61.57 2pkt s VAL 33 Cb -0.02 -0.41 -0.04 0.00 0.00 0.00 0.00 36.38 35.91 2pkt s VAL 33 CO 0.04 0.14 0.30 -0.89 0.00 0.00 0.00 175.10 174.70 2pkt s THR 34 N -0.00 5.23 0.16 3.92 2.01 -0.09 -5.01 115.64 121.86 2pkt s THR 34 Ca 0.00 0.42 -0.34 0.00 0.31 0.00 0.00 61.69 62.09 2pkt s THR 34 Cb -0.04 -3.63 -0.16 0.00 0.01 0.00 0.00 72.50 68.68 2pkt s THR 34 CO -0.00 0.19 1.21 -2.65 -0.69 0.00 0.00 174.62 172.68 2pkt n PRO 35 N 5.22 1.20 0.00 4.92 -0.02 -1.26 -1.85 135.00 143.21 2pkt n PRO 35 Ca -0.11 0.43 0.00 0.00 -2.02 0.00 0.00 63.50 61.80 2pkt n PRO 35 Cb 0.51 -1.96 0.00 0.00 -0.02 0.00 0.00 33.50 32.03 2pkt n PRO 35 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 2pkt n GLY 36 N 2.14 2.63 3.73 -1.23 0.00 -1.26 -5.02 105.19 106.17 2pkt n GLY 36 Ca 0.16 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.89 2pkt n GLY 36 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2pkt s SER 37 N -2.46 2.83 0.32 1.61 1.04 -0.77 -4.77 113.70 111.49 2pkt s SER 37 Ca 0.00 0.95 0.06 0.00 0.48 0.00 0.00 55.95 57.45 2pkt s SER 37 Cb 0.00 -1.49 0.55 0.00 0.10 0.00 0.00 66.02 65.17 2pkt s SER 37 CO 0.00 -2.98 1.78 0.11 0.98 0.00 0.00 173.24 173.13 2pkt h LYS 38 N -1.79 0.33 -0.39 4.02 1.57 -1.84 -0.33 116.57 118.14 2pkt h LYS 38 Ca -0.51 -0.11 -0.04 0.00 -1.87 0.00 0.00 60.65 58.12 2pkt h LYS 38 Cb 1.32 -0.02 -0.02 0.00 0.08 0.00 0.00 32.23 33.59 2pkt h LYS 38 CO 0.56 0.56 0.11 0.00 -0.57 0.00 0.00 179.45 180.11 2pkt h ALA 39 N 1.45 0.51 -0.45 3.86 0.00 -1.29 -2.02 119.26 121.32 2pkt h ALA 39 Ca 0.05 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.76 2pkt h ALA 39 Cb 0.61 -0.15 -0.02 0.00 0.00 0.00 0.00 17.79 18.23 2pkt h ALA 39 CO 0.04 0.17 0.22 0.00 0.00 0.00 0.00 179.25 179.69 2pkt h ALA 40 N 0.95 0.57 0.00 0.00 0.00 -1.64 -1.80 119.26 117.35 2pkt h ALA 40 Ca 0.12 -0.11 -0.04 0.00 0.00 0.00 0.00 54.91 54.89 2pkt h ALA 40 Cb 0.29 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 17.90 2pkt h ALA 40 CO -0.00 0.13 -0.17 -0.07 0.00 0.00 0.00 179.25 179.14 2pkt h LEU 41 N 0.58 0.00 -0.64 0.00 3.38 -1.01 -0.70 115.31 116.91 2pkt h LEU 41 Ca 0.15 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.12 2pkt h LEU 41 Cb 0.11 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.86 2pkt h LEU 41 CO -0.02 0.17 0.00 0.00 0.09 0.00 0.00 178.44 178.68 2pkt n ALA 42 N -2.27 2.53 -2.89 1.53 0.00 -0.77 -4.93 120.51 113.71 2pkt n ALA 42 Ca -0.01 -0.34 -0.21 0.00 0.00 0.00 0.00 53.44 52.89 2pkt n ALA 42 Cb 0.32 -1.11 0.03 0.00 0.00 0.00 0.00 19.45 18.68 2pkt n ALA 42 CO 0.00 0.00 0.00 0.09 0.00 0.00 0.00 177.50 177.59 2pkt n ASN 43 N -0.09 -5.79 -4.78 0.00 5.03 -0.27 -5.00 115.26 104.36 2pkt n ASN 43 Ca 0.12 -0.24 -0.37 0.00 0.87 0.00 0.00 54.58 54.96 2pkt n ASN 43 Cb 0.19 -4.63 -0.04 0.00 -1.02 0.00 0.00 39.78 34.28 2pkt n ASN 43 CO 0.00 0.00 0.00 -0.76 -1.83 0.00 0.00 177.26 174.67 2pkt s LEU 44 N -6.14 4.14 0.09 3.41 1.43 -0.70 -5.04 118.68 115.88 2pkt s LEU 44 Ca 0.25 2.07 0.04 0.00 -1.03 0.00 0.00 54.13 55.46 2pkt s LEU 44 Cb -0.11 -4.17 -0.03 0.00 0.03 0.00 0.00 46.19 41.91 2pkt s LEU 44 CO 0.31 -0.51 -0.11 0.00 0.23 0.00 0.00 176.35 176.27 2pkt n ILE 46 N 0.76 0.88 0.00 0.00 5.41 -1.26 -2.06 119.36 123.09 2pkt n ILE 46 Ca -0.17 -0.22 0.00 0.00 1.00 0.00 0.00 62.75 63.36 2pkt n ILE 46 Cb 0.57 -1.35 0.00 0.00 -0.71 0.00 0.00 39.64 38.14 2pkt n ILE 46 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 176.55 177.16 2pkt n GLY 47 N 2.20 2.37 3.76 7.39 0.00 0.03 -5.02 105.19 115.92 2pkt n GLY 47 Ca 0.13 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.73 2pkt n GLY 47 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2pkt s ASP 48 N -1.38 6.57 -0.13 1.61 1.01 -0.87 -4.75 116.67 118.73 2pkt s ASP 48 Ca 0.00 2.80 -0.04 0.00 0.71 0.00 0.00 52.55 56.03 2pkt s ASP 48 Cb 0.00 -2.64 -0.03 0.00 1.01 0.00 0.00 42.92 41.26 2pkt s ASP 48 CO 0.00 -0.73 -0.00 -0.69 0.21 0.00 0.00 175.17 173.96 2pkt s VAL 49 N -0.56 4.25 -0.49 -1.27 1.01 -0.27 -0.73 120.40 122.34 2pkt s VAL 49 Ca 0.56 -0.25 -0.20 0.00 0.00 0.00 0.00 61.98 62.09 2pkt s VAL 49 Cb -0.43 -2.84 0.04 0.00 0.00 0.00 0.00 36.38 33.15 2pkt s VAL 49 CO 0.51 0.53 0.66 -0.63 0.00 0.00 0.00 175.10 176.17 2pkt s ILE 50 N -0.17 4.81 -0.56 2.22 -1.09 -0.06 -0.54 121.20 125.82 2pkt s ILE 50 Ca 0.05 -0.23 0.23 0.00 -2.23 0.00 0.00 60.65 58.47 2pkt s ILE 50 Cb -0.13 -4.29 -0.11 0.00 -1.58 0.00 0.00 42.46 36.36 2pkt s ILE 50 CO 0.02 -0.76 1.01 0.35 -1.23 0.00 0.00 174.94 174.33 2pkt n THR 51 N 5.74 0.20 -3.64 2.92 -2.24 -0.01 -4.73 114.28 112.53 2pkt n THR 51 Ca -0.04 -0.28 -0.15 0.00 -2.27 0.00 0.00 64.05 61.31 2pkt n THR 51 Cb 0.46 0.15 -0.08 0.00 -2.10 0.00 0.00 70.33 68.76 2pkt n THR 51 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2pkt s ALA 52 N -3.22 -1.48 -0.22 6.98 0.00 -1.14 -2.03 121.76 120.64 2pkt s ALA 52 Ca 0.03 1.41 0.02 0.00 0.00 0.00 0.00 51.96 53.41 2pkt s ALA 52 Cb 0.14 -0.55 0.04 0.00 0.00 0.00 0.00 23.12 22.75 2pkt s ALA 52 CO 0.80 -0.31 -0.15 0.42 0.00 0.00 0.00 175.76 176.52 2pkt s ILE 53 N -0.35 2.12 -1.52 0.00 1.01 -0.70 -1.02 121.20 120.74 2pkt s ILE 53 Ca -0.05 -1.28 -0.10 0.00 0.00 0.00 0.00 60.65 59.22 2pkt s ILE 53 Cb -0.03 -2.07 0.07 0.00 0.01 0.00 0.00 42.46 40.44 2pkt s ILE 53 CO 0.04 0.26 0.74 0.47 0.00 0.00 0.00 174.94 176.45 2pkt n ASP 54 N 4.53 -2.68 0.00 3.58 8.00 0.25 -1.59 116.55 128.65 2pkt n ASP 54 Ca -0.18 -0.92 0.00 0.00 0.71 0.00 0.00 54.79 54.41 2pkt n ASP 54 Cb 0.46 -3.35 0.00 0.00 -0.02 0.00 0.00 41.12 38.21 2pkt n ASP 54 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2pkt n GLY 55 N -1.67 1.27 3.58 0.44 0.00 -1.26 -4.99 105.19 102.55 2pkt n GLY 55 Ca -0.09 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.51 2pkt n GLY 55 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2pkt s GLU 56 N -0.08 3.73 0.13 1.61 0.41 -0.62 -4.99 118.70 118.89 2pkt s GLU 56 Ca 0.00 0.25 -0.35 0.00 -0.41 0.00 0.00 54.97 54.46 2pkt s GLU 56 Cb 0.00 -3.81 -0.15 0.00 -1.78 0.00 0.00 34.13 28.39 2pkt s GLU 56 CO 0.00 -0.82 1.49 -1.71 -0.49 0.00 0.00 175.26 173.73 2pkt n ASN 57 N 6.33 2.54 -0.74 -0.19 2.85 -1.26 -1.71 115.26 123.08 2pkt n ASN 57 Ca 0.02 1.10 0.13 0.00 -0.11 0.00 0.00 54.58 55.71 2pkt n ASN 57 Cb 0.48 -1.34 0.31 0.00 1.24 0.00 0.00 39.78 40.48 2pkt n ASN 57 CO 0.00 0.00 0.00 0.35 -2.11 0.00 0.00 177.26 175.50 2pkt n THR 58 N 3.10 0.05 -0.27 -0.44 -2.24 -0.86 -4.62 114.28 109.00 2pkt n THR 58 Ca 0.18 -0.40 0.08 0.00 -2.27 0.00 0.00 64.05 61.64 2pkt n THR 58 Cb 0.25 0.95 0.22 0.00 -2.10 0.00 0.00 70.33 69.66 2pkt n THR 58 CO 0.00 0.00 0.00 0.28 -0.57 0.00 0.00 175.07 174.78 2pkt h SER 59 N 3.51 0.17 -0.34 3.42 0.02 -1.91 -1.99 113.55 116.44 2pkt h SER 59 Ca 0.00 0.14 0.00 0.00 -0.84 0.00 0.00 61.79 61.09 2pkt h SER 59 Cb 0.75 0.16 0.00 0.00 0.14 0.00 0.00 62.40 63.44 2pkt h SER 59 CO 0.00 0.00 0.00 0.59 -1.14 0.00 0.00 176.83 176.28 2pkt n ASN 60 N -5.09 3.36 -4.73 3.07 5.03 -1.26 -4.66 115.26 110.99 2pkt n ASN 60 Ca 0.17 -2.37 -0.41 0.00 0.87 0.00 0.00 54.58 52.84 2pkt n ASN 60 Cb 0.52 -0.36 -0.04 0.00 -1.02 0.00 0.00 39.78 38.88 2pkt n ASN 60 CO 0.00 0.00 0.00 -0.04 -1.83 0.00 0.00 177.26 175.39 2pkt s MET 61 N -1.66 4.56 0.81 3.52 -1.94 -0.75 -4.77 119.30 119.07 2pkt s MET 61 Ca 0.31 1.65 -0.11 0.00 -1.71 0.00 0.00 55.69 55.83 2pkt s MET 61 Cb 0.21 -3.34 0.08 0.00 2.01 0.00 0.00 34.83 33.79 2pkt s MET 61 CO 0.14 -0.01 1.09 0.95 -0.01 0.00 0.00 175.02 177.18 2pkt s THR 62 N 0.33 3.13 0.18 2.05 -4.23 -1.26 -0.88 115.64 114.97 2pkt s THR 62 Ca 0.52 0.37 -0.13 0.00 -1.18 0.00 0.00 61.69 61.27 2pkt s THR 62 Cb -0.27 -2.87 0.08 0.00 1.34 0.00 0.00 72.50 70.78 2pkt s THR 62 CO 0.32 -0.48 1.76 -0.74 -0.54 0.00 0.00 174.62 174.94 2pkt h HIS 63 N -1.25 0.38 -0.72 3.99 2.76 -1.88 -2.29 115.15 116.14 2pkt h HIS 63 Ca -0.45 0.02 0.03 0.00 -2.20 0.00 0.00 60.37 57.77 2pkt h HIS 63 Cb 1.25 -0.10 -0.04 0.00 1.55 0.00 0.00 27.41 30.07 2pkt h HIS 63 CO 0.53 0.16 0.46 1.25 -1.30 0.00 0.00 177.93 179.03 2pkt h LEU 64 N 0.42 0.76 -0.36 0.26 5.85 -1.93 0.11 115.31 120.42 2pkt h LEU 64 Ca 0.23 -0.00 -0.02 0.00 0.84 0.00 0.00 57.88 58.93 2pkt h LEU 64 Cb 0.20 -0.17 -0.02 0.00 0.37 0.00 0.00 40.66 41.04 2pkt h LEU 64 CO -0.20 0.53 0.16 -0.08 -0.34 0.00 0.00 178.44 178.51 2pkt h GLU 65 N 0.90 0.52 -0.42 1.25 4.81 -1.86 0.43 114.58 120.21 2pkt h GLU 65 Ca 0.29 -0.08 -0.00 0.00 -0.13 0.00 0.00 59.36 59.43 2pkt h GLU 65 Cb -0.00 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 29.27 2pkt h GLU 65 CO -0.10 0.48 0.26 0.00 -0.73 0.00 0.00 179.01 178.91 2pkt h ALA 66 N 1.01 0.54 -0.13 2.92 0.00 -1.00 -1.18 119.26 121.42 2pkt h ALA 66 Ca 0.12 -0.06 0.00 0.00 0.00 0.00 0.00 54.91 54.98 2pkt h ALA 66 Cb 0.14 -0.17 -0.01 0.00 0.00 0.00 0.00 17.79 17.75 2pkt h ALA 66 CO -0.01 0.03 0.08 0.37 0.00 0.00 0.00 179.25 179.71 2pkt h GLN 67 N 0.56 0.16 -0.44 0.00 4.15 -0.60 -2.23 115.11 116.71 2pkt h GLN 67 Ca 0.15 -0.01 -0.07 0.00 0.77 0.00 0.00 58.65 59.50 2pkt h GLN 67 Cb -0.01 -0.04 -0.02 0.00 0.21 0.00 0.00 27.48 27.63 2pkt h GLN 67 CO -0.03 0.11 0.00 -0.91 -1.93 0.00 0.00 178.83 176.07 2pkt h ASN 68 N 0.17 0.68 -0.49 -0.69 2.35 -0.76 -0.47 115.58 116.37 2pkt h ASN 68 Ca 0.05 -0.15 -0.04 0.00 -0.55 0.00 0.00 56.30 55.60 2pkt h ASN 68 Cb -0.02 -0.18 -0.02 0.00 0.05 0.00 0.00 38.32 38.15 2pkt h ASN 68 CO -0.01 0.75 0.14 0.03 -1.65 0.00 0.00 177.43 176.68 2pkt h ARG 69 N 0.67 0.77 -0.40 0.81 3.08 -1.07 -1.55 114.38 116.70 2pkt h ARG 69 Ca 0.14 -0.18 -0.12 0.00 0.07 0.00 0.00 59.98 59.89 2pkt h ARG 69 Cb 0.41 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.35 2pkt h ARG 69 CO 0.02 0.74 -0.23 0.82 -1.07 0.00 0.00 179.97 180.24 2pkt h ILE 70 N 0.66 1.28 0.00 2.04 2.04 -1.17 -3.05 117.51 119.30 2pkt h ILE 70 Ca 0.16 -1.38 -0.03 0.00 1.00 0.00 0.00 64.86 64.60 2pkt h ILE 70 Cb 0.30 1.30 -0.00 0.00 -0.74 0.00 0.00 36.82 37.67 2pkt h ILE 70 CO -0.00 0.46 -0.16 0.11 0.00 0.00 0.00 178.15 178.56 2pkt h LYS 71 N 0.68 0.00 0.00 2.37 1.57 -1.00 -2.25 116.57 117.94 2pkt h LYS 71 Ca 0.09 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.87 2pkt h LYS 71 Cb 0.80 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.11 2pkt h LYS 71 CO 0.07 0.16 0.00 0.78 -0.57 0.00 0.00 179.45 179.89 2pkt h GLY 72 N 0.92 0.00 -7.20 3.86 0.00 -1.17 -3.42 103.07 96.07 2pkt h GLY 72 Ca -0.00 0.00 -0.58 0.00 0.00 0.00 0.00 47.33 46.75 2pkt h GLY 72 CO 0.02 0.00 0.79 0.00 0.00 0.00 0.00 176.54 177.35 2pkt n THR 74 N 6.27 1.50 0.08 0.00 -1.04 -1.26 -4.65 114.28 115.18 2pkt n THR 74 Ca 0.02 -0.02 -0.16 0.00 -2.04 0.00 0.00 64.05 61.85 2pkt n THR 74 Cb 0.48 -2.14 -0.09 0.00 -1.82 0.00 0.00 70.33 66.76 2pkt n THR 74 CO 0.00 0.00 0.00 0.44 -0.64 0.00 0.00 175.07 174.87 2pkt h ASP 75 N -1.00 0.57 -4.52 8.00 3.32 -1.93 -3.36 116.42 117.49 2pkt h ASP 75 Ca -0.29 -0.51 0.06 0.00 0.02 0.00 0.00 57.03 56.31 2pkt h ASP 75 Cb 1.12 -0.18 -0.19 0.00 0.22 0.00 0.00 39.33 40.31 2pkt h ASP 75 CO -0.17 1.34 0.44 0.54 -1.72 0.00 0.00 179.24 179.67 2pkt s ASN 76 N -7.17 -0.43 -0.05 6.45 2.20 -1.26 0.03 114.94 114.70 2pkt s ASN 76 Ca -0.06 0.30 0.03 0.00 -0.94 0.00 0.00 52.86 52.19 2pkt s ASN 76 Cb 0.08 0.39 0.01 0.00 -2.00 0.00 0.00 41.25 39.73 2pkt s ASN 76 CO 0.88 -0.53 -0.13 -0.22 -2.94 0.00 0.00 177.10 174.17 2pkt s LEU 77 N -1.70 1.77 -0.16 3.54 2.96 0.09 -4.79 118.68 120.38 2pkt s LEU 77 Ca -0.01 -0.29 -0.00 0.00 -0.22 0.00 0.00 54.13 53.61 2pkt s LEU 77 Cb -0.01 -0.80 -0.01 0.00 0.50 0.00 0.00 46.19 45.88 2pkt s LEU 77 CO -0.01 0.08 -0.13 -0.89 -1.32 0.00 0.00 176.35 174.07 2pkt s THR 78 N 0.34 2.84 0.02 3.68 2.01 -1.26 -0.10 115.64 123.17 2pkt s THR 78 Ca -0.08 -0.71 0.08 0.00 0.31 0.00 0.00 61.69 61.29 2pkt s THR 78 Cb -0.13 -2.21 -0.02 0.00 0.01 0.00 0.00 72.50 70.15 2pkt s THR 78 CO 0.02 0.51 -0.24 -0.76 -0.69 0.00 0.00 174.62 173.46 2pkt s LEU 79 N 0.79 2.12 -0.23 4.42 1.43 -0.48 -0.58 118.68 126.15 2pkt s LEU 79 Ca -0.05 -0.52 -0.08 0.00 -1.03 0.00 0.00 54.13 52.45 2pkt s LEU 79 Cb -0.15 -1.21 -0.04 0.00 0.03 0.00 0.00 46.19 44.82 2pkt s LEU 79 CO 0.01 0.26 0.09 -0.89 0.23 0.00 0.00 176.35 176.05 2pkt s THR 80 N -0.71 4.74 -0.07 5.49 2.01 -0.19 -0.35 115.64 126.56 2pkt s THR 80 Ca 0.10 -0.04 0.05 0.00 0.31 0.00 0.00 61.69 62.11 2pkt s THR 80 Cb -0.09 -3.19 -0.00 0.00 0.01 0.00 0.00 72.50 69.22 2pkt s THR 80 CO 0.01 0.37 -0.23 -0.69 -0.69 0.00 0.00 174.62 173.39 2pkt s VAL 81 N 1.13 1.91 -0.11 3.82 1.01 0.22 -0.83 120.40 127.55 2pkt s VAL 81 Ca 0.05 -0.96 -0.02 0.00 0.00 0.00 0.00 61.98 61.05 2pkt s VAL 81 Cb -0.14 -1.63 -0.03 0.00 0.00 0.00 0.00 36.38 34.58 2pkt s VAL 81 CO 0.04 0.53 -0.03 0.00 0.00 0.00 0.00 175.10 175.64 2pkt s ALA 82 N 0.08 3.08 -0.06 5.51 0.00 0.30 -1.05 121.76 129.61 2pkt s ALA 82 Ca -0.09 -0.83 0.03 0.00 0.00 0.00 0.00 51.96 51.06 2pkt s ALA 82 Cb -0.15 -1.45 0.01 0.00 0.00 0.00 0.00 23.12 21.53 2pkt s ALA 82 CO 0.05 0.42 -0.14 0.50 0.00 0.00 0.00 175.76 176.59 2pkt s ARG 83 N -0.32 1.84 -0.23 0.00 3.52 0.46 -1.11 118.95 123.11 2pkt s ARG 83 Ca 0.06 -0.50 -0.25 0.00 -0.13 0.00 0.00 55.73 54.90 2pkt s ARG 83 Cb -0.12 -1.52 -0.00 0.00 -1.56 0.00 0.00 34.95 31.75 2pkt s ARG 83 CO 0.02 0.09 0.86 0.45 -0.81 0.00 0.00 175.30 175.92 2pkt s SER 84 N 0.47 6.90 0.02 -2.12 0.15 -1.26 -1.11 113.70 116.75 2pkt s SER 84 Ca -0.12 1.11 -0.09 0.00 0.70 0.00 0.00 55.95 57.55 2pkt s SER 84 Cb -0.15 -2.46 0.01 0.00 -1.71 0.00 0.00 66.02 61.71 2pkt s SER 84 CO 0.04 -0.52 0.19 -1.83 1.20 0.00 0.00 173.24 172.32 2pkt s GLU 85 N 2.78 0.61 -0.22 5.44 -1.05 -0.44 -4.98 118.70 120.85 2pkt s GLU 85 Ca 0.37 -0.49 -0.18 0.00 -0.15 0.00 0.00 54.97 54.52 2pkt s GLU 85 Cb -0.15 0.26 -0.03 0.00 -0.44 0.00 0.00 34.13 33.76 2pkt s GLU 85 CO 0.08 -0.17 0.51 -1.58 0.95 0.00 0.00 175.26 175.05 2pkt s HIS 86 N -1.96 3.34 -0.31 4.83 5.65 -1.26 -1.58 115.29 124.00 2pkt s HIS 86 Ca -0.10 0.72 -0.07 0.00 0.25 0.00 0.00 55.06 55.86 2pkt s HIS 86 Cb -0.04 -2.67 0.01 0.00 -1.18 0.00 0.00 32.58 28.70 2pkt s HIS 86 CO -0.01 -0.14 0.10 -1.21 -0.65 0.00 0.00 174.74 172.83 2pkt s GLU 87 N 1.80 3.06 -0.26 2.88 2.02 -1.26 -5.04 118.70 121.90 2pkt s GLU 87 Ca 0.23 -0.88 -0.05 0.00 0.02 0.00 0.00 54.97 54.28 2pkt s GLU 87 Cb -0.15 -3.42 0.00 0.00 0.10 0.00 0.00 34.13 30.66 2pkt s GLU 87 CO 0.09 -0.48 0.02 -1.12 0.02 0.00 0.00 175.26 173.79 2pkt s SER 88 N 1.51 4.72 -0.44 -0.19 0.01 -1.26 -5.07 113.70 112.98 2pkt s SER 88 Ca 0.02 -0.57 -0.20 0.00 1.31 0.00 0.00 55.95 56.51 2pkt s SER 88 Cb -0.17 -1.80 0.02 0.00 0.21 0.00 0.00 66.02 64.28 2pkt s SER 88 CO 0.03 -0.10 0.63 -1.81 0.41 0.00 0.00 173.24 172.39 2pkt s ASP 89 N 1.48 6.31 0.00 2.44 1.01 -1.26 -5.34 116.67 121.31 2pkt s ASP 89 Ca 0.04 -0.37 0.00 0.00 0.71 0.00 0.00 52.55 52.92 2pkt s ASP 89 Cb -0.16 -2.31 0.00 0.00 1.01 0.00 0.00 42.92 41.46 2pkt s ASP 89 CO -0.00 -0.76 0.49 0.18 0.21 0.00 0.00 175.17 175.28