#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2roa s ASP 2 N 0.00 -0.17 0.52 0.00 1.01 -1.26 -5.10 116.67 111.67 2roa s ASP 2 Ca 0.00 0.30 0.00 0.00 0.71 0.00 0.00 52.55 53.56 2roa s ASP 2 Cb 0.00 0.35 0.00 0.00 1.01 0.00 0.00 42.92 44.28 2roa s ASP 2 CO 0.00 -0.09 0.00 -0.38 0.21 0.00 0.00 175.17 174.91 2roa n ILE 3 N 2.83 -3.86 -0.26 0.77 5.41 -1.26 -4.65 119.36 118.34 2roa n ILE 3 Ca -0.14 1.83 -0.05 0.00 1.00 0.00 0.00 62.75 65.39 2roa n ILE 3 Cb 0.58 -2.70 0.10 0.00 -0.71 0.00 0.00 39.64 36.91 2roa n ILE 3 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 176.55 176.48 2roa h LEU 4 N 0.94 1.04 0.00 1.39 4.07 -2.03 -3.49 115.31 117.22 2roa h LEU 4 Ca 0.00 -0.16 0.00 0.00 0.08 0.00 0.00 57.88 57.80 2roa h LEU 4 Cb 0.43 -0.27 0.00 0.00 1.08 0.00 0.00 40.66 41.91 2roa h LEU 4 CO 0.00 0.92 0.00 -1.20 -1.08 0.00 0.00 178.44 177.08 2roa n SER 5 N -4.28 0.00 -0.85 -0.43 7.64 -1.26 -4.50 113.62 109.94 2roa n SER 5 Ca 0.07 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.95 2roa n SER 5 Cb 0.18 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.38 2roa n SER 5 CO 0.00 0.00 0.00 -0.62 -3.01 0.00 0.00 175.04 171.41 2roa n GLU 6 N 0.00 0.79 -0.08 1.43 1.02 -1.26 -3.74 120.64 118.80 2roa n GLU 6 Ca 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 57.16 57.04 2roa n GLU 6 Cb 0.00 -1.19 -0.04 0.00 -0.02 0.00 0.00 31.44 30.18 2roa n GLU 6 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 2roa n GLU 7 N 0.46 0.49 0.04 3.49 2.13 -1.26 -3.69 120.64 122.30 2roa n GLU 7 Ca 0.00 0.48 0.02 0.00 0.66 0.00 0.00 57.16 58.33 2roa n GLU 7 Cb 0.33 -1.66 0.39 0.00 0.27 0.00 0.00 31.44 30.77 2roa n GLU 7 CO 0.00 0.00 0.00 -0.56 -0.41 0.00 0.00 177.13 176.16 2roa h GLN 8 N -1.00 0.45 -0.53 5.31 3.07 -1.89 -2.17 115.11 118.34 2roa h GLN 8 Ca -0.11 -0.06 -0.02 0.00 0.09 0.00 0.00 58.65 58.55 2roa h GLN 8 Cb 0.81 -0.08 -0.02 0.00 0.08 0.00 0.00 27.48 28.26 2roa h GLN 8 CO -0.07 0.41 0.27 0.82 0.09 0.00 0.00 178.83 180.35 2roa h ILE 9 N 0.44 1.19 -0.15 1.86 2.04 -1.76 0.91 117.51 122.05 2roa h ILE 9 Ca 0.11 -0.54 -0.00 0.00 1.00 0.00 0.00 64.86 65.43 2roa h ILE 9 Cb 0.16 0.57 -0.01 0.00 -0.74 0.00 0.00 36.82 36.80 2roa h ILE 9 CO -0.01 0.22 0.09 0.58 0.00 0.00 0.00 178.15 179.03 2roa h VAL 10 N 0.71 1.07 -0.17 1.67 2.07 -1.48 1.40 116.25 121.52 2roa h VAL 10 Ca 0.18 -0.17 -0.02 0.00 0.82 0.00 0.00 66.70 67.51 2roa h VAL 10 Cb 0.10 0.92 -0.01 0.00 -1.52 0.00 0.00 31.29 30.78 2roa h VAL 10 CO -0.02 0.07 0.02 0.44 0.02 0.00 0.00 177.57 178.09 2roa h ASP 11 N 0.17 0.28 -0.31 0.57 3.32 -1.19 -1.42 116.42 117.84 2roa h ASP 11 Ca 0.05 -0.28 0.00 0.00 0.02 0.00 0.00 57.03 56.82 2roa h ASP 11 Cb 0.03 -0.08 -0.02 0.00 0.22 0.00 0.00 39.33 39.49 2roa h ASP 11 CO -0.01 0.49 0.20 -0.26 -1.72 0.00 0.00 179.24 177.95 2roa h PHE 12 N 0.06 0.39 -0.74 4.55 -1.00 0.11 -1.49 116.94 118.82 2roa h PHE 12 Ca 0.05 0.01 0.07 0.00 2.81 0.00 0.00 57.97 60.91 2roa h PHE 12 Cb 0.34 -0.13 -0.05 0.00 3.61 0.00 0.00 35.95 39.72 2roa h PHE 12 CO 0.03 0.25 0.49 -0.22 -1.61 0.00 0.00 178.31 177.24 2roa h LYS 13 N 0.42 0.73 -0.55 1.51 1.63 0.20 0.21 116.57 120.73 2roa h LYS 13 Ca 0.11 -0.04 -0.08 0.00 -0.85 0.00 0.00 60.65 59.79 2roa h LYS 13 Cb -0.05 -0.17 -0.02 0.00 -0.60 0.00 0.00 32.23 31.40 2roa h LYS 13 CO -0.02 0.49 0.03 1.49 -3.45 0.00 0.00 179.45 177.98 2roa h GLU 14 N 0.76 0.91 -0.42 1.90 4.57 -0.30 0.74 114.58 122.74 2roa h GLU 14 Ca 0.33 -0.25 -0.03 0.00 -1.18 0.00 0.00 59.36 58.22 2roa h GLU 14 Cb 0.30 -0.10 -0.02 0.00 -0.16 0.00 0.00 28.75 28.77 2roa h GLU 14 CO -0.11 0.89 0.13 0.00 -1.18 0.00 0.00 179.01 178.74 2roa h ALA 15 N 1.18 0.56 -0.04 2.92 0.00 -0.07 -0.90 119.26 122.91 2roa h ALA 15 Ca 0.16 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 54.90 2roa h ALA 15 Cb 0.46 -0.16 -0.00 0.00 0.00 0.00 0.00 17.79 18.09 2roa h ALA 15 CO 0.02 0.20 0.00 0.35 0.00 0.00 0.00 179.25 179.82 2roa h PHE 16 N 0.54 0.07 -0.59 0.00 3.57 -0.90 -0.99 116.94 118.65 2roa h PHE 16 Ca 0.14 -0.01 0.07 0.00 3.53 0.00 0.00 57.97 61.69 2roa h PHE 16 Cb 0.26 -0.02 -0.06 0.00 2.79 0.00 0.00 35.95 38.92 2roa h PHE 16 CO 0.01 0.33 0.28 0.78 -2.23 0.00 0.00 178.31 177.48 2roa h GLY 17 N -0.22 0.84 1.11 2.40 0.00 -0.80 0.28 103.07 106.68 2roa h GLY 17 Ca 0.01 -0.18 -0.04 0.00 0.00 0.00 0.00 47.33 47.13 2roa h GLY 17 CO 0.00 0.07 0.33 -2.00 0.00 0.00 0.00 176.54 174.94 2roa h LEU 18 N 0.51 1.04 -0.57 3.11 6.46 -1.09 -2.69 115.31 122.08 2roa h LEU 18 Ca 0.28 -0.15 -0.07 0.00 -0.12 0.00 0.00 57.88 57.82 2roa h LEU 18 Cb 0.24 -0.27 -0.02 0.00 -0.73 0.00 0.00 40.66 39.88 2roa h LEU 18 CO -0.22 0.91 0.08 -0.26 -0.62 0.00 0.00 178.44 178.33 2roa h PHE 19 N 1.11 1.02 -0.12 1.25 -1.00 0.28 -3.15 116.94 116.34 2roa h PHE 19 Ca 0.26 -0.15 -0.59 0.00 2.81 0.00 0.00 57.97 60.31 2roa h PHE 19 Cb 0.18 -0.28 -0.00 0.00 3.61 0.00 0.00 35.95 39.46 2roa h PHE 19 CO 0.02 0.89 2.94 -3.47 -1.61 0.00 0.00 178.31 177.08 2roa n ASP 20 N -4.32 8.07 -0.30 2.17 2.03 0.83 -4.71 116.55 120.31 2roa n ASP 20 Ca 0.02 -2.61 0.30 0.00 0.52 0.00 0.00 54.79 53.02 2roa n ASP 20 Cb 0.28 -1.51 0.46 0.00 -0.72 0.00 0.00 41.12 39.62 2roa n ASP 20 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 2roa n LYS 21 N 3.19 0.01 0.10 -0.67 4.81 -1.19 0.30 118.16 124.71 2roa n LYS 21 Ca 0.71 0.87 -0.02 0.00 -0.87 0.00 0.00 58.31 59.00 2roa n LYS 21 Cb 0.36 -2.12 -0.05 0.00 0.02 0.00 0.00 35.03 33.24 2roa n LYS 21 CO 0.00 0.00 0.00 -0.44 1.17 0.00 0.00 177.40 178.13 2roa h ASP 22 N 0.00 0.00 0.00 3.14 3.32 -1.88 -3.47 116.42 117.53 2roa h ASP 22 Ca 0.52 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.57 2roa h ASP 22 Cb 2.68 0.00 0.00 0.00 0.22 0.00 0.00 39.33 42.23 2roa h ASP 22 CO -0.01 0.75 0.00 0.61 -1.72 0.00 0.00 179.24 178.88 2roa n GLY 23 N 1.29 0.49 0.29 2.75 0.00 0.89 -4.86 105.19 106.03 2roa n GLY 23 Ca 0.01 0.00 0.19 0.00 0.00 0.00 0.00 46.02 46.22 2roa n GLY 23 CO 0.00 0.00 0.00 1.29 0.00 0.00 0.00 173.32 174.61 2roa h ASP 24 N 0.00 0.00 0.00 1.61 2.03 -1.92 -3.45 116.42 114.69 2roa h ASP 24 Ca 0.00 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 56.30 2roa h ASP 24 Cb 0.17 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.67 2roa h ASP 24 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 179.24 178.82 2roa n GLY 25 N -0.63 0.89 3.01 7.15 0.00 -1.26 -5.06 105.19 109.29 2roa n GLY 25 Ca -0.01 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.75 2roa n GLY 25 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2roa s ILE 27 N 0.88 4.89 0.71 0.00 1.01 -0.83 -4.93 121.20 122.94 2roa s ILE 27 Ca -0.10 0.23 -0.10 0.00 0.00 0.00 0.00 60.65 60.68 2roa s ILE 27 Cb -0.15 -4.12 0.04 0.00 0.01 0.00 0.00 42.46 38.24 2roa s ILE 27 CO 0.01 -0.45 1.07 0.28 0.00 0.00 0.00 174.94 175.84 2roa s THR 28 N 2.67 2.92 0.22 2.92 -1.32 -1.26 -0.74 115.64 121.05 2roa s THR 28 Ca 0.22 0.14 -0.08 0.00 -1.21 0.00 0.00 61.69 60.75 2roa s THR 28 Cb -0.15 -3.27 0.16 0.00 -1.51 0.00 0.00 72.50 67.73 2roa s THR 28 CO 0.17 -0.33 1.79 0.58 -2.21 0.00 0.00 174.62 174.62 2roa h VAL 29 N -0.66 0.90 -0.78 5.08 2.07 -1.95 0.65 116.25 121.56 2roa h VAL 29 Ca -0.45 -0.22 0.11 0.00 0.82 0.00 0.00 66.70 66.96 2roa h VAL 29 Cb 1.28 0.22 -0.08 0.00 -1.52 0.00 0.00 31.29 31.19 2roa h VAL 29 CO 0.63 0.12 0.41 -0.08 0.02 0.00 0.00 177.57 178.66 2roa h GLU 30 N 0.63 0.63 -0.21 1.57 4.81 -1.93 0.76 114.58 120.85 2roa h GLU 30 Ca 0.32 -0.04 -0.05 0.00 -0.13 0.00 0.00 59.36 59.46 2roa h GLU 30 Cb 0.28 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.51 2roa h GLU 30 CO -0.23 0.42 -0.07 0.93 -0.73 0.00 0.00 179.01 179.34 2roa h GLU 31 N 0.65 0.41 -0.34 1.92 5.08 -1.55 -1.79 114.58 118.96 2roa h GLU 31 Ca 0.40 -0.16 0.00 0.00 -1.00 0.00 0.00 59.36 58.60 2roa h GLU 31 Cb 0.46 -0.02 -0.02 0.00 0.50 0.00 0.00 28.75 29.67 2roa h GLU 31 CO -0.30 0.67 0.22 1.25 -1.00 0.00 0.00 179.01 179.85 2roa h LEU 32 N 0.12 0.39 -0.89 1.33 5.85 0.07 -0.16 115.31 122.02 2roa h LEU 32 Ca 0.05 -0.02 0.13 0.00 0.84 0.00 0.00 57.88 58.88 2roa h LEU 32 Cb 0.53 -0.10 -0.09 0.00 0.37 0.00 0.00 40.66 41.38 2roa h LEU 32 CO 0.02 0.29 0.50 0.00 -0.34 0.00 0.00 178.44 178.91 2roa h ALA 33 N 1.12 1.33 -0.67 1.25 0.00 0.60 0.17 119.26 123.05 2roa h ALA 33 Ca 0.12 0.05 -0.08 0.00 0.00 0.00 0.00 54.91 55.01 2roa h ALA 33 Cb -0.05 -0.10 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 2roa h ALA 33 CO -0.03 0.04 0.11 1.15 0.00 0.00 0.00 179.25 180.52 2roa h THR 34 N 0.77 1.26 -0.09 0.00 2.02 -0.41 -0.49 112.91 115.97 2roa h THR 34 Ca 0.46 -1.04 -0.01 0.00 0.77 0.00 0.00 66.41 66.59 2roa h THR 34 Cb 0.54 0.63 -0.00 0.00 -1.74 0.00 0.00 68.15 67.58 2roa h THR 34 CO -0.31 0.39 0.01 0.58 0.37 0.00 0.00 175.52 176.57 2roa h VAL 35 N 1.03 1.22 -0.57 3.16 2.07 0.98 -0.31 116.25 123.84 2roa h VAL 35 Ca 0.20 -0.67 -0.01 0.00 0.82 0.00 0.00 66.70 67.04 2roa h VAL 35 Cb 0.44 1.49 -0.03 0.00 -1.52 0.00 0.00 31.29 31.67 2roa h VAL 35 CO 0.01 0.19 0.31 0.40 0.02 0.00 0.00 177.57 178.50 2roa h ILE 36 N -0.08 1.19 -0.81 4.57 1.08 -0.72 0.44 117.51 123.17 2roa h ILE 36 Ca 0.03 -0.49 0.00 0.00 -0.39 0.00 0.00 64.86 64.01 2roa h ILE 36 Cb 0.29 0.47 -0.04 0.00 -3.07 0.00 0.00 36.82 34.47 2roa h ILE 36 CO 0.00 0.21 0.52 0.03 -0.69 0.00 0.00 178.15 178.22 2roa h ARG 37 N 0.77 1.08 0.00 2.37 3.08 -0.86 -1.22 114.38 119.60 2roa h ARG 37 Ca 0.20 -0.08 -0.04 0.00 0.07 0.00 0.00 59.98 60.13 2roa h ARG 37 Cb 0.05 -0.24 -0.01 0.00 0.08 0.00 0.00 29.97 29.86 2roa h ARG 37 CO -0.03 0.73 -0.20 1.03 -1.07 0.00 0.00 179.97 180.43 2roa h SER 38 N 1.10 0.00 -0.32 7.04 0.87 -0.58 -3.28 113.55 118.39 2roa h SER 38 Ca 0.29 0.00 -0.05 0.00 -1.23 0.00 0.00 61.79 60.80 2roa h SER 38 Cb -0.09 0.00 -0.01 0.00 -0.44 0.00 0.00 62.40 61.85 2roa h SER 38 CO -0.06 0.20 0.00 0.25 -0.53 0.00 0.00 176.83 176.69 2roa h LEU 39 N 0.00 0.55 0.00 2.23 6.46 0.11 -3.47 115.31 121.19 2roa h LEU 39 Ca -0.00 -0.31 0.00 0.00 -0.12 0.00 0.00 57.88 57.45 2roa h LEU 39 Cb 0.93 -0.15 0.00 0.00 -0.73 0.00 0.00 40.66 40.71 2roa h LEU 39 CO 0.03 0.72 0.00 0.47 -0.62 0.00 0.00 178.44 179.04 2roa n ASP 40 N -4.55 0.00 -3.93 1.25 8.00 -1.08 -5.09 116.55 111.15 2roa n ASP 40 Ca -0.02 0.00 -0.09 0.00 0.71 0.00 0.00 54.79 55.38 2roa n ASP 40 Cb 0.26 0.00 -0.10 0.00 -0.02 0.00 0.00 41.12 41.27 2roa n ASP 40 CO 0.00 0.00 0.00 -1.58 -0.39 0.00 0.00 177.20 175.23 2roa s GLN 41 N 0.00 0.55 -0.51 -1.24 2.00 -1.11 -5.07 119.66 114.29 2roa s GLN 41 Ca 0.00 -0.72 0.05 0.00 -2.00 0.00 0.00 55.36 52.69 2roa s GLN 41 Cb 0.00 0.21 0.18 0.00 0.80 0.00 0.00 33.01 34.20 2roa s GLN 41 CO 0.00 -0.13 0.41 0.27 -0.50 0.00 0.00 175.29 175.34 2roa n ASN 42 N 0.90 0.76 -4.75 6.67 0.23 -1.26 -2.68 115.26 115.13 2roa n ASN 42 Ca -0.20 -2.68 -0.31 0.00 -0.53 0.00 0.00 54.58 50.86 2roa n ASN 42 Cb 0.58 -0.62 0.10 0.00 -2.08 0.00 0.00 39.78 37.76 2roa n ASN 42 CO 0.00 0.00 0.00 -2.84 -0.93 0.00 0.00 177.26 173.49 2roa s PRO 43 N -0.57 2.05 0.54 -0.53 0.02 -1.26 -5.03 135.00 130.22 2roa s PRO 43 Ca 0.31 1.29 -0.06 0.00 0.02 0.00 0.00 61.00 62.56 2roa s PRO 43 Cb 0.03 -1.87 -0.02 0.00 0.02 0.00 0.00 34.50 32.67 2roa s PRO 43 CO -0.18 -1.81 0.86 0.99 -0.33 0.00 0.00 177.00 176.53 2roa s THR 44 N -2.76 4.30 0.29 0.99 2.01 -1.26 -4.78 115.64 114.43 2roa s THR 44 Ca 0.63 0.16 -0.03 0.00 0.31 0.00 0.00 61.69 62.77 2roa s THR 44 Cb -0.19 -3.67 0.42 0.00 0.01 0.00 0.00 72.50 69.07 2roa s THR 44 CO 0.55 -0.69 1.57 -0.33 -0.69 0.00 0.00 174.62 175.02 2roa h GLU 45 N -0.01 0.01 -0.30 4.92 3.07 -1.97 0.22 114.58 120.52 2roa h GLU 45 Ca -0.46 -0.00 0.05 0.00 -0.50 0.00 0.00 59.36 58.45 2roa h GLU 45 Cb 1.23 -0.00 -0.08 0.00 -0.84 0.00 0.00 28.75 29.06 2roa h GLU 45 CO 0.61 0.01 -0.51 0.93 -1.40 0.00 0.00 179.01 178.64 2roa h GLU 46 N 0.01 -0.43 -0.77 2.33 4.39 -1.98 1.62 114.58 119.75 2roa h GLU 46 Ca 0.54 0.03 -0.01 0.00 0.34 0.00 0.00 59.36 60.26 2roa h GLU 46 Cb 1.01 0.10 -0.04 0.00 -0.10 0.00 0.00 28.75 29.72 2roa h GLU 46 CO -0.94 -0.29 0.45 0.93 -1.16 0.00 0.00 179.01 178.00 2roa h GLU 47 N -0.45 1.05 -0.58 2.33 4.39 -1.02 0.15 114.58 120.45 2roa h GLU 47 Ca 0.08 -0.10 -0.02 0.00 0.34 0.00 0.00 59.36 59.66 2roa h GLU 47 Cb 0.63 -0.22 -0.03 0.00 -0.10 0.00 0.00 28.75 29.03 2roa h GLU 47 CO -0.53 0.75 0.30 -0.07 -1.16 0.00 0.00 179.01 178.30 2roa h LEU 48 N 1.05 0.74 -0.02 1.33 3.38 0.44 0.36 115.31 122.58 2roa h LEU 48 Ca 0.27 -0.11 -0.00 0.00 0.09 0.00 0.00 57.88 58.13 2roa h LEU 48 Cb -0.02 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 40.54 2roa h LEU 48 CO -0.05 0.64 0.01 1.56 0.09 0.00 0.00 178.44 180.69 2roa h GLN 49 N 0.78 0.04 -0.56 1.13 1.08 0.28 0.83 115.11 118.69 2roa h GLN 49 Ca 0.20 -0.01 -0.01 0.00 -1.45 0.00 0.00 58.65 57.38 2roa h GLN 49 Cb 0.09 -0.01 -0.03 0.00 -0.05 0.00 0.00 27.48 27.48 2roa h GLN 49 CO -0.03 0.23 0.29 -0.44 -0.95 0.00 0.00 178.83 177.93 2roa h ASP 50 N -0.16 0.68 -0.06 1.46 3.32 -0.50 2.26 116.42 123.42 2roa h ASP 50 Ca 0.01 -0.05 -0.07 0.00 0.02 0.00 0.00 57.03 56.94 2roa h ASP 50 Cb 0.21 -0.17 0.00 0.00 0.22 0.00 0.00 39.33 39.59 2roa h ASP 50 CO -0.00 0.56 -0.22 0.24 -1.72 0.00 0.00 179.24 178.10 2roa h MET 51 N 0.77 0.25 -0.31 3.56 2.86 0.00 -0.05 114.93 122.02 2roa h MET 51 Ca 0.20 -0.19 -0.04 0.00 -2.06 0.00 0.00 59.70 57.60 2roa h MET 51 Cb 0.04 0.04 -0.01 0.00 0.06 0.00 0.00 31.60 31.72 2roa h MET 51 CO -0.03 0.83 0.02 0.82 1.06 0.00 0.00 176.91 179.61 2roa h ILE 52 N -0.27 1.25 -0.53 -1.22 2.04 0.11 -2.90 117.51 115.99 2roa h ILE 52 Ca -0.01 -0.89 0.03 0.00 1.00 0.00 0.00 64.86 64.99 2roa h ILE 52 Cb 0.86 1.23 -0.04 0.00 -0.74 0.00 0.00 36.82 38.14 2roa h ILE 52 CO 0.05 0.29 0.30 0.28 0.00 0.00 0.00 178.15 179.07 2roa h SER 53 N 0.34 0.47 -0.85 1.72 0.02 0.37 2.60 113.55 118.21 2roa h SER 53 Ca 0.09 0.01 0.25 0.00 -0.84 0.00 0.00 61.79 61.30 2roa h SER 53 Cb 0.40 -0.08 -0.03 0.00 0.14 0.00 0.00 62.40 62.83 2roa h SER 53 CO 0.01 0.33 0.76 -0.08 -1.14 0.00 0.00 176.83 176.70 2roa h GLU 54 N 0.59 0.00 0.00 3.45 4.81 -0.79 -2.43 114.58 120.21 2roa h GLU 54 Ca 0.22 0.00 -0.12 0.00 -0.13 0.00 0.00 59.36 59.33 2roa h GLU 54 Cb 0.07 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.42 2roa h GLU 54 CO -0.12 0.00 -1.44 1.55 -0.73 0.00 0.00 179.01 178.27 2roa n VAL 55 N -3.83 0.44 -1.67 0.32 3.14 -0.20 -4.85 118.33 111.68 2roa n VAL 55 Ca 0.18 -0.25 -0.16 0.00 -2.96 0.00 0.00 64.34 61.15 2roa n VAL 55 Cb 1.05 -0.82 -0.10 0.00 -1.06 0.00 0.00 33.84 32.91 2roa n VAL 55 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 2roa s ASP 56 N -4.05 3.68 0.44 6.55 -1.08 0.86 -4.63 116.67 118.43 2roa s ASP 56 Ca -0.05 -0.96 0.10 0.00 -0.52 0.00 0.00 52.55 51.12 2roa s ASP 56 Cb 0.02 -2.59 0.97 0.00 -1.46 0.00 0.00 42.92 39.86 2roa s ASP 56 CO 0.24 -4.46 2.07 0.00 0.52 0.00 0.00 175.17 173.54 2roa h ALA 57 N 11.48 1.77 0.00 3.66 0.00 -1.85 -2.36 119.26 131.96 2roa h ALA 57 Ca 0.04 -0.04 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 2roa h ALA 57 Cb 0.99 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 18.66 2roa h ALA 57 CO 1.04 0.20 -1.43 -0.40 0.00 0.00 0.00 179.25 178.66 2roa n ASP 58 N -4.47 0.58 -1.74 0.00 5.75 -1.26 -4.98 116.55 110.43 2roa n ASP 58 Ca 0.01 0.24 -0.14 0.00 -0.01 0.00 0.00 54.79 54.88 2roa n ASP 58 Cb 0.09 0.81 0.00 0.00 -1.03 0.00 0.00 41.12 41.00 2roa n ASP 58 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 2roa n GLY 59 N 1.28 -0.18 0.18 6.12 0.00 -0.89 -4.89 105.19 106.82 2roa n GLY 59 Ca -0.05 -0.26 0.14 0.00 0.00 0.00 0.00 46.02 45.84 2roa n GLY 59 CO 0.00 0.00 0.00 3.45 0.00 0.00 0.00 173.32 176.77 2roa h ASN 60 N -0.30 0.00 0.00 1.61 -1.07 -1.94 -3.46 115.58 110.42 2roa h ASN 60 Ca -0.34 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.03 2roa h ASN 60 Cb 1.24 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 37.49 2roa h ASN 60 CO 0.39 0.00 0.00 0.61 0.07 0.00 0.00 177.43 178.50 2roa n GLY 61 N 0.42 0.81 3.23 9.14 0.00 -1.26 -5.07 105.19 112.47 2roa n GLY 61 Ca 0.03 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.90 2roa n GLY 61 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2roa s THR 62 N -2.03 0.00 -0.10 2.61 -4.23 -1.26 -3.52 115.64 107.11 2roa s THR 62 Ca 0.00 -2.00 0.03 0.00 -1.18 0.00 0.00 61.69 58.54 2roa s THR 62 Cb 0.00 -2.50 0.01 0.00 1.34 0.00 0.00 72.50 71.35 2roa s THR 62 CO 0.00 0.00 -0.21 -0.63 -0.54 0.00 0.00 174.62 173.24 2roa s ILE 63 N -3.88 1.86 0.49 2.99 1.01 0.08 -4.87 121.20 118.88 2roa s ILE 63 Ca 0.40 -0.89 0.02 0.00 0.00 0.00 0.00 60.65 60.18 2roa s ILE 63 Cb 0.05 -1.63 0.02 0.00 0.01 0.00 0.00 42.46 40.91 2roa s ILE 63 CO 0.18 0.51 0.70 -0.70 0.00 0.00 0.00 174.94 175.63 2roa s GLU 64 N 0.57 2.76 0.14 2.79 2.56 -1.26 -1.96 118.70 124.30 2roa s GLU 64 Ca -0.14 -0.78 -0.20 0.00 0.00 0.00 0.00 54.97 53.85 2roa s GLU 64 Cb -0.17 -2.57 0.00 0.00 2.00 0.00 0.00 34.13 33.40 2roa s GLU 64 CO 0.04 -0.48 1.69 0.35 -0.56 0.00 0.00 175.26 176.30 2roa h PHE 65 N 0.30 -0.20 -0.96 5.30 3.57 -1.99 0.60 116.94 123.55 2roa h PHE 65 Ca -0.43 0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.09 2roa h PHE 65 Cb 1.28 0.13 -0.05 0.00 2.79 0.00 0.00 35.95 40.10 2roa h PHE 65 CO 0.40 -0.14 0.60 0.22 -2.23 0.00 0.00 178.31 177.16 2roa h ASP 66 N -0.05 1.13 -0.51 0.41 3.58 -1.97 0.12 116.42 119.13 2roa h ASP 66 Ca 0.12 -0.05 -0.07 0.00 0.42 0.00 0.00 57.03 57.45 2roa h ASP 66 Cb 0.23 -0.28 -0.02 0.00 1.72 0.00 0.00 39.33 40.97 2roa h ASP 66 CO -0.26 0.84 0.06 -0.33 -2.88 0.00 0.00 179.24 176.67 2roa h GLU 67 N 1.31 0.86 -0.75 0.28 5.08 -1.66 -1.92 114.58 117.78 2roa h GLU 67 Ca 0.35 -0.24 -0.05 0.00 -1.00 0.00 0.00 59.36 58.41 2roa h GLU 67 Cb -0.10 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.02 2roa h GLU 67 CO -0.07 0.86 0.25 0.35 -1.00 0.00 0.00 179.01 179.41 2roa h PHE 68 N 0.74 1.19 -0.76 4.33 3.57 0.89 -1.68 116.94 125.21 2roa h PHE 68 Ca 0.15 -0.11 -0.03 0.00 3.53 0.00 0.00 57.97 61.51 2roa h PHE 68 Cb 0.43 -0.35 -0.03 0.00 2.79 0.00 0.00 35.95 38.79 2roa h PHE 68 CO 0.03 0.92 0.35 1.25 -2.23 0.00 0.00 178.31 178.63 2roa h LEU 69 N 1.10 1.01 -0.38 0.59 5.85 -0.54 -1.69 115.31 121.24 2roa h LEU 69 Ca 0.24 -0.15 -0.03 0.00 0.84 0.00 0.00 57.88 58.78 2roa h LEU 69 Cb 0.28 -0.26 -0.02 0.00 0.37 0.00 0.00 40.66 41.03 2roa h LEU 69 CO -0.01 0.87 0.11 -1.28 -0.34 0.00 0.00 178.44 177.79 2roa h SER 70 N 1.07 0.57 -0.92 1.25 0.87 -1.04 -1.19 113.55 114.16 2roa h SER 70 Ca 0.26 -0.22 0.03 0.00 -1.23 0.00 0.00 61.79 60.63 2roa h SER 70 Cb 0.15 -0.15 -0.05 0.00 -0.44 0.00 0.00 62.40 61.90 2roa h SER 70 CO -0.03 0.64 0.60 0.25 -0.53 0.00 0.00 176.83 177.76 2roa h LEU 71 N 0.47 1.00 0.45 2.23 5.85 -0.99 2.03 115.31 126.36 2roa h LEU 71 Ca 0.12 -0.01 -0.02 0.00 0.84 0.00 0.00 57.88 58.81 2roa h LEU 71 Cb 0.28 -0.23 0.00 0.00 0.37 0.00 0.00 40.66 41.09 2roa h LEU 71 CO -0.00 0.69 -0.21 0.24 -0.34 0.00 0.00 178.44 178.82 2roa h MET 72 N 1.17 -0.58 -0.18 1.25 2.86 -1.11 -1.94 114.93 116.40 2roa h MET 72 Ca 0.36 0.04 -0.05 0.00 -2.06 0.00 0.00 59.70 57.99 2roa h MET 72 Cb -0.01 0.13 -0.01 0.00 0.06 0.00 0.00 31.60 31.77 2roa h MET 72 CO -0.12 -0.27 -0.13 0.00 1.06 0.00 0.00 176.91 177.46 2roa h ALA 73 N -0.60 1.45 -0.41 6.32 0.00 -1.02 -0.93 119.26 124.07 2roa h ALA 73 Ca -0.06 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.60 2roa h ALA 73 Cb 0.57 -0.10 -0.02 0.00 0.00 0.00 0.00 17.79 18.25 2roa h ALA 73 CO 0.10 0.39 0.14 -0.22 0.00 0.00 0.00 179.25 179.66 2roa h LYS 74 N 0.28 0.59 0.15 0.00 3.64 0.33 0.79 116.57 122.36 2roa h LYS 74 Ca 0.06 -0.09 -0.22 0.00 -1.27 0.00 0.00 60.65 59.13 2roa h LYS 74 Cb 0.40 -0.11 0.02 0.00 -0.41 0.00 0.00 32.23 32.13 2roa h LYS 74 CO 0.02 0.51 -1.00 0.87 -2.27 0.00 0.00 179.45 177.58 2roa h LYS 75 N 0.59 0.32 0.00 1.90 1.57 -0.74 -3.25 116.57 116.95 2roa h LYS 75 Ca 0.14 -0.54 0.00 0.00 -1.87 0.00 0.00 60.65 58.38 2roa h LYS 75 Cb 0.16 0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.67 2roa h LYS 75 CO -0.01 1.26 0.00 0.28 -0.57 0.00 0.00 179.45 180.41 2roa n VAL 76 N -4.04 0.04 0.03 0.50 0.31 -0.41 -3.60 118.33 111.15 2roa n VAL 76 Ca -0.16 0.01 0.01 0.00 -0.01 0.00 0.00 64.34 64.19 2roa n VAL 76 Cb 0.87 -0.56 0.07 0.00 -0.91 0.00 0.00 33.84 33.31 2roa n VAL 76 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 2roa n LYS 77 N -1.09 0.02 0.17 5.55 4.81 0.27 -2.11 118.16 125.79 2roa n LYS 77 Ca 0.19 0.40 -0.14 0.00 -0.87 0.00 0.00 58.31 57.89 2roa n LYS 77 Cb 0.13 -1.70 -0.07 0.00 0.02 0.00 0.00 35.03 33.41 2roa n LYS 77 CO 0.00 0.00 0.00 0.38 1.17 0.00 0.00 177.40 178.95 2roa h ASP 78 N 0.00 -0.87 -0.01 3.14 2.03 -1.83 -3.51 116.42 115.36 2roa h ASP 78 Ca 0.00 0.09 0.00 0.00 -0.73 0.00 0.00 57.03 56.39 2roa h ASP 78 Cb 0.29 0.31 0.00 0.00 -0.83 0.00 0.00 39.33 39.10 2roa h ASP 78 CO 0.00 -0.43 0.00 1.07 -1.03 0.00 0.00 179.24 178.85