#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1aca n GLN 2 N 0.00 1.44 0.00 4.33 10.64 -1.26 -5.01 117.38 127.52 1aca n GLN 2 Ca 0.00 -2.84 0.00 0.00 -1.83 0.00 0.00 57.00 52.33 1aca n GLN 2 Cb 0.00 -1.56 0.00 0.00 -0.86 0.00 0.00 30.24 27.82 1aca n GLN 2 CO 0.00 0.00 0.00 0.00 -1.83 0.00 0.00 177.06 175.23 1aca n ALA 3 N -1.30 0.00 -0.13 2.61 0.00 -1.26 -4.40 120.51 116.03 1aca n ALA 3 Ca 0.17 0.00 -0.27 0.00 0.00 0.00 0.00 53.44 53.34 1aca n ALA 3 Cb 0.67 0.00 -0.09 0.00 0.00 0.00 0.00 19.45 20.03 1aca n ALA 3 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.50 175.59 1aca n GLU 4 N 0.00 0.54 -0.04 0.00 0.00 -1.26 -4.36 120.64 115.52 1aca n GLU 4 Ca 0.00 0.24 -0.11 0.00 0.00 0.00 0.00 57.16 57.28 1aca n GLU 4 Cb 0.00 -1.41 -0.06 0.00 0.00 0.00 0.00 31.44 29.97 1aca n GLU 4 CO 0.00 0.00 0.00 0.35 0.00 0.00 0.00 177.13 177.48 1aca h PHE 5 N -0.91 0.24 -0.81 4.31 3.04 -1.93 -1.91 116.94 118.96 1aca h PHE 5 Ca -0.65 -0.03 0.20 0.00 3.98 0.00 0.00 57.97 61.47 1aca h PHE 5 Cb 1.58 -0.07 -0.13 0.00 2.56 0.00 0.00 35.95 39.89 1aca h PHE 5 CO -0.08 0.37 0.20 -0.44 -2.02 0.00 0.00 178.31 176.34 1aca h ASP 6 N 0.04 0.00 -0.10 0.41 5.19 -1.92 0.48 116.42 120.53 1aca h ASP 6 Ca 0.05 0.17 -0.02 0.00 -0.62 0.00 0.00 57.03 56.61 1aca h ASP 6 Cb 0.25 0.23 -0.00 0.00 0.18 0.00 0.00 39.33 39.99 1aca h ASP 6 CO 0.00 -0.09 -0.00 0.50 -3.12 0.00 0.00 179.24 176.52 1aca h LYS 7 N 0.24 0.17 -0.71 3.56 3.64 -1.69 -2.48 116.57 119.30 1aca h LYS 7 Ca 0.49 -0.06 0.14 0.00 -1.27 0.00 0.00 60.65 59.95 1aca h LYS 7 Cb 0.91 -0.01 -0.10 0.00 -0.41 0.00 0.00 32.23 32.61 1aca h LYS 7 CO -0.59 0.44 0.22 0.00 -2.27 0.00 0.00 179.45 177.25 1aca h ALA 8 N 0.72 0.94 0.00 5.00 0.00 0.57 0.36 119.26 126.86 1aca h ALA 8 Ca 0.03 0.14 0.00 0.00 0.00 0.00 0.00 54.91 55.07 1aca h ALA 8 Cb 0.37 0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.31 1aca h ALA 8 CO 0.01 -0.28 0.00 0.00 0.00 0.00 0.00 179.25 178.98 1aca n ALA 9 N -2.58 1.96 0.03 0.00 0.00 0.82 -0.12 120.51 120.62 1aca n ALA 9 Ca 0.13 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.57 1aca n ALA 9 Cb 0.41 -1.00 0.00 0.00 0.00 0.00 0.00 19.45 18.86 1aca n ALA 9 CO 0.00 0.00 0.00 -0.85 0.00 0.00 0.00 177.50 176.65 1aca n GLU 10 N 0.24 0.00 0.24 0.00 0.28 0.10 -4.51 120.64 116.99 1aca n GLU 10 Ca 0.00 0.00 -0.09 0.00 -0.16 0.00 0.00 57.16 56.91 1aca n GLU 10 Cb 0.17 -0.44 -0.04 0.00 1.43 0.00 0.00 31.44 32.56 1aca n GLU 10 CO 0.00 0.00 0.00 0.93 -0.16 0.00 0.00 177.13 177.90 1aca h GLU 11 N 0.00 -0.59 -0.98 3.44 5.08 0.04 -3.17 114.58 118.41 1aca h GLU 11 Ca 0.00 0.04 0.26 0.00 -1.00 0.00 0.00 59.36 58.66 1aca h GLU 11 Cb 0.42 0.13 -0.18 0.00 0.50 0.00 0.00 28.75 29.62 1aca h GLU 11 CO 0.00 -0.39 0.00 -0.24 -1.00 0.00 0.00 179.01 177.38 1aca h VAL 12 N -0.64 0.03 0.00 3.13 3.04 -0.78 0.28 116.25 121.32 1aca h VAL 12 Ca -0.06 -0.00 0.00 0.00 -1.01 0.00 0.00 66.70 65.62 1aca h VAL 12 Cb 0.47 0.02 0.00 0.00 -2.01 0.00 0.00 31.29 29.77 1aca h VAL 12 CO 0.10 0.00 0.61 0.50 -1.01 0.00 0.00 177.57 177.77 1aca h LYS 13 N 0.01 0.00 -0.26 4.17 3.11 -1.74 0.26 116.57 122.13 1aca h LYS 13 Ca 0.58 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 58.42 1aca h LYS 13 Cb 1.16 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.39 1aca h LYS 13 CO -0.92 0.00 0.00 0.72 -2.81 0.00 0.00 179.45 176.44 1aca n HIS 14 N -2.40 0.34 -1.56 1.91 8.25 0.99 -4.95 115.22 117.81 1aca n HIS 14 Ca -0.01 -0.30 -0.13 0.00 -0.26 0.00 0.00 57.72 57.01 1aca n HIS 14 Cb 0.63 -0.01 -0.08 0.00 1.12 0.00 0.00 29.99 31.64 1aca n HIS 14 CO 0.00 0.00 0.00 1.28 0.64 0.00 0.00 176.34 178.26 1aca n LEU 15 N 0.73 1.62 -0.13 2.41 4.77 0.92 -4.74 117.00 122.58 1aca n LEU 15 Ca 0.11 -1.50 0.11 0.00 -0.03 0.00 0.00 56.01 54.70 1aca n LEU 15 Cb 0.41 -1.61 0.17 0.00 -2.33 0.00 0.00 43.42 40.06 1aca n LEU 15 CO 0.09 -2.64 0.31 1.17 -1.33 0.00 0.00 177.39 174.99 1aca n LYS 16 N 8.61 -0.00 -3.97 3.23 4.81 -1.26 -4.05 118.16 125.52 1aca n LYS 16 Ca 0.48 0.27 -0.31 0.00 -0.87 0.00 0.00 58.31 57.88 1aca n LYS 16 Cb 0.42 -0.57 -0.15 0.00 0.02 0.00 0.00 35.03 34.75 1aca n LYS 16 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 1aca s THR 17 N -3.74 1.72 -0.45 3.15 2.01 -1.26 -5.07 115.64 112.00 1aca s THR 17 Ca -0.01 -1.44 -0.12 0.00 0.31 0.00 0.00 61.69 60.42 1aca s THR 17 Cb 0.07 -1.99 -0.11 0.00 0.01 0.00 0.00 72.50 70.47 1aca s THR 17 CO 0.19 -0.17 1.18 1.17 -0.69 0.00 0.00 174.62 176.31 1aca n LYS 18 N 4.58 0.00 -0.48 4.92 4.81 -1.26 -4.84 118.16 125.89 1aca n LYS 18 Ca -0.10 0.00 -0.21 0.00 -0.87 0.00 0.00 58.31 57.12 1aca n LYS 18 Cb 0.43 -0.64 0.18 0.00 0.02 0.00 0.00 35.03 35.02 1aca n LYS 18 CO 0.00 0.00 0.00 -2.30 1.17 0.00 0.00 177.40 176.27 1aca n PRO 19 N 3.63 -2.69 -1.69 1.64 -0.02 -1.26 -4.73 135.00 129.87 1aca n PRO 19 Ca 0.30 -0.80 -0.44 0.00 -2.02 0.00 0.00 63.50 60.54 1aca n PRO 19 Cb 0.02 -1.58 -0.03 0.00 -0.02 0.00 0.00 33.50 31.89 1aca n PRO 19 CO 0.00 0.00 0.00 0.00 1.98 0.00 0.00 175.50 177.48 1aca n ALA 20 N -4.67 1.91 -0.33 3.55 0.00 -1.26 -4.64 120.51 115.07 1aca n ALA 20 Ca 0.07 0.42 0.24 0.00 0.00 0.00 0.00 53.44 54.17 1aca n ALA 20 Cb 0.42 -2.41 0.47 0.00 0.00 0.00 0.00 19.45 17.93 1aca n ALA 20 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1aca h ASP 21 N 5.89 0.14 -0.99 0.00 5.19 -1.98 0.99 116.42 125.66 1aca h ASP 21 Ca -0.45 0.24 0.07 0.00 -0.62 0.00 0.00 57.03 56.28 1aca h ASP 21 Cb 1.24 0.29 -0.07 0.00 0.18 0.00 0.00 39.33 40.97 1aca h ASP 21 CO 0.89 -0.33 0.64 -0.33 -3.12 0.00 0.00 179.24 176.98 1aca h GLU 22 N 0.09 1.10 -0.30 3.56 5.08 -1.98 0.87 114.58 122.99 1aca h GLU 22 Ca 0.74 -0.07 -0.16 0.00 -1.00 0.00 0.00 59.36 58.87 1aca h GLU 22 Cb 1.78 -0.25 -0.00 0.00 0.50 0.00 0.00 28.75 30.78 1aca h GLU 22 CO -0.76 0.73 -0.44 0.93 -1.00 0.00 0.00 179.01 178.46 1aca h GLU 23 N 1.13 0.82 -0.61 2.33 5.08 0.63 -0.43 114.58 123.54 1aca h GLU 23 Ca 0.43 -0.49 0.05 0.00 -1.00 0.00 0.00 59.36 58.35 1aca h GLU 23 Cb 0.21 0.04 -0.05 0.00 0.50 0.00 0.00 28.75 29.45 1aca h GLU 23 CO -0.18 1.12 0.33 0.52 -1.00 0.00 0.00 179.01 179.81 1aca h MET 24 N 0.59 0.61 0.52 2.33 2.86 -0.07 0.12 114.93 121.88 1aca h MET 24 Ca 0.03 -0.04 -0.01 0.00 -2.06 0.00 0.00 59.70 57.62 1aca h MET 24 Cb 1.04 -0.14 -0.02 0.00 0.06 0.00 0.00 31.60 32.54 1aca h MET 24 CO 0.10 0.40 -0.46 -0.07 1.06 0.00 0.00 176.91 177.94 1aca h LEU 25 N 0.63 -1.24 0.05 1.22 3.38 0.10 0.73 115.31 120.18 1aca h LEU 25 Ca 0.27 0.10 0.02 0.00 0.09 0.00 0.00 57.88 58.36 1aca h LEU 25 Cb 0.15 0.40 -0.05 0.00 0.09 0.00 0.00 40.66 41.25 1aca h LEU 25 CO -0.17 -0.64 -0.47 0.15 0.09 0.00 0.00 178.44 177.40 1aca h PHE 26 N -0.97 -1.36 0.05 1.13 3.04 -0.46 0.27 116.94 118.64 1aca h PHE 26 Ca -0.06 0.04 0.00 0.00 3.98 0.00 0.00 57.97 61.93 1aca h PHE 26 Cb 0.84 0.59 -0.01 0.00 2.56 0.00 0.00 35.95 39.92 1aca h PHE 26 CO -0.21 -0.54 -0.12 0.82 -2.02 0.00 0.00 178.31 176.23 1aca h ILE 27 N -0.65 0.00 -0.55 1.41 1.08 -0.62 0.76 117.51 118.94 1aca h ILE 27 Ca 0.02 0.00 0.06 0.00 -0.39 0.00 0.00 64.86 64.55 1aca h ILE 27 Cb 0.70 0.00 -0.08 0.00 -3.07 0.00 0.00 36.82 34.37 1aca h ILE 27 CO -0.31 0.00 -0.48 0.22 -0.69 0.00 0.00 178.15 176.88 1aca h TYR 28 N -0.18 -1.52 -0.05 1.37 5.03 0.62 0.43 116.97 122.67 1aca h TYR 28 Ca -0.00 0.09 0.02 0.00 2.58 0.00 0.00 58.73 61.42 1aca h TYR 28 Cb 0.18 0.73 -0.06 0.00 1.55 0.00 0.00 36.73 39.13 1aca h TYR 28 CO -0.27 -0.37 -0.51 0.66 -1.32 0.00 0.00 178.16 176.34 1aca h SER 29 N -0.20 -1.61 -0.47 -2.11 4.64 -0.30 0.29 113.55 113.80 1aca h SER 29 Ca 0.09 0.18 0.08 0.00 -0.47 0.00 0.00 61.79 61.67 1aca h SER 29 Cb 0.44 0.62 -0.07 0.00 -0.31 0.00 0.00 62.40 63.08 1aca h SER 29 CO -0.63 -0.48 0.08 0.45 -0.87 0.00 0.00 176.83 175.38 1aca h HIS 30 N -0.61 0.13 0.52 4.77 3.86 -0.37 0.17 115.15 123.62 1aca h HIS 30 Ca 0.02 0.03 -0.01 0.00 -1.16 0.00 0.00 60.37 59.24 1aca h HIS 30 Cb 0.67 0.01 -0.02 0.00 1.06 0.00 0.00 27.41 29.14 1aca h HIS 30 CO -0.54 -0.01 -0.43 -0.92 0.86 0.00 0.00 177.93 176.89 1aca h TYR 31 N 0.21 -1.16 -0.15 2.45 3.20 0.49 0.29 116.97 122.30 1aca h TYR 31 Ca 0.23 0.00 0.04 0.00 3.14 0.00 0.00 58.73 62.14 1aca h TYR 31 Cb 0.31 0.44 -0.04 0.00 1.54 0.00 0.00 36.73 38.97 1aca h TYR 31 CO -0.23 -0.61 -0.12 0.87 -1.64 0.00 0.00 178.16 176.44 1aca h LYS 32 N -0.93 -0.12 0.79 1.82 1.79 -0.17 0.11 116.57 119.85 1aca h LYS 32 Ca -0.06 0.01 -0.04 0.00 -2.18 0.00 0.00 60.65 58.38 1aca h LYS 32 Cb 0.80 0.03 0.00 0.00 -1.58 0.00 0.00 32.23 31.48 1aca h LYS 32 CO -0.01 -0.08 -0.41 -0.56 -1.08 0.00 0.00 179.45 177.31 1aca h GLN 33 N -0.13 -1.06 -0.99 3.15 3.07 -0.57 0.37 115.11 118.95 1aca h GLN 33 Ca 0.10 0.07 0.17 0.00 0.09 0.00 0.00 58.65 59.08 1aca h GLN 33 Cb 0.27 0.24 -0.17 0.00 0.08 0.00 0.00 27.48 27.90 1aca h GLN 33 CO -0.23 -0.71 -0.34 0.00 0.09 0.00 0.00 178.83 177.64 1aca n ALA 34 N -2.60 -0.01 -0.04 0.06 0.00 0.08 0.15 120.51 118.15 1aca n ALA 34 Ca -0.15 1.02 -0.15 0.00 0.00 0.00 0.00 53.44 54.16 1aca n ALA 34 Cb 0.45 -0.51 -0.13 0.00 0.00 0.00 0.00 19.45 19.26 1aca n ALA 34 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1aca h THR 35 N 0.00 1.72 0.00 0.00 1.35 -0.74 -3.41 112.91 111.82 1aca h THR 35 Ca 0.39 -2.33 0.00 0.00 -0.55 0.00 0.00 66.41 63.91 1aca h THR 35 Cb 0.63 3.29 0.00 0.00 -1.73 0.00 0.00 68.15 70.35 1aca h THR 35 CO -1.00 0.62 -0.13 0.58 -0.25 0.00 0.00 175.52 175.34 1aca h VAL 36 N -0.83 0.00 0.00 6.82 2.07 0.29 -3.51 116.25 121.09 1aca h VAL 36 Ca -0.03 -0.51 0.00 0.00 0.82 0.00 0.00 66.70 66.98 1aca h VAL 36 Cb 1.12 0.00 0.00 0.00 -1.52 0.00 0.00 31.29 30.89 1aca h VAL 36 CO 0.03 0.00 0.00 0.61 0.02 0.00 0.00 177.57 178.23 1aca n GLY 37 N 1.78 1.33 3.59 2.17 0.00 0.38 -4.99 105.19 109.46 1aca n GLY 37 Ca -0.02 -0.87 -0.29 0.00 0.00 0.00 0.00 46.02 44.84 1aca n GLY 37 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1aca s ASP 38 N -4.00 1.41 -0.14 1.61 1.11 -0.76 -4.31 116.67 111.59 1aca s ASP 38 Ca 0.00 0.92 -0.01 0.00 0.18 0.00 0.00 52.55 53.64 1aca s ASP 38 Cb 0.00 -1.39 -0.02 0.00 1.07 0.00 0.00 42.92 42.58 1aca s ASP 38 CO 0.00 -3.86 -0.10 -0.51 1.18 0.00 0.00 175.17 171.88 1aca s ILE 39 N -2.90 3.29 -0.10 0.77 2.07 -1.26 -4.92 121.20 118.15 1aca s ILE 39 Ca 0.68 -0.58 0.21 0.00 -1.41 0.00 0.00 60.65 59.55 1aca s ILE 39 Cb -0.15 -2.40 0.44 0.00 0.13 0.00 0.00 42.46 40.48 1aca s ILE 39 CO 0.58 0.51 1.18 -0.46 -1.91 0.00 0.00 174.94 174.84 1aca n ASN 40 N 3.54 1.49 -4.81 4.50 0.23 -1.26 -5.08 115.26 113.88 1aca n ASN 40 Ca -0.18 -2.60 -0.28 0.00 -0.53 0.00 0.00 54.58 51.00 1aca n ASN 40 Cb 0.53 -0.38 -0.01 0.00 -2.08 0.00 0.00 39.78 37.83 1aca n ASN 40 CO 0.00 0.00 0.00 0.35 -0.93 0.00 0.00 177.26 176.68 1aca n THR 41 N -0.13 0.00 -3.36 5.53 -2.24 -1.26 -5.15 114.28 107.67 1aca n THR 41 Ca 0.12 -2.24 -0.20 0.00 -2.27 0.00 0.00 64.05 59.46 1aca n THR 41 Cb 0.98 0.09 -0.01 0.00 -2.10 0.00 0.00 70.33 69.29 1aca n THR 41 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 1aca s GLU 42 N -4.17 2.59 -0.98 -0.78 -1.05 -1.26 -5.09 118.70 107.97 1aca s GLU 42 Ca 0.24 -1.49 -0.03 0.00 -0.15 0.00 0.00 54.97 53.55 1aca s GLU 42 Cb -0.02 -2.50 0.28 0.00 -0.44 0.00 0.00 34.13 31.45 1aca s GLU 42 CO 0.15 -0.31 1.19 -2.13 0.95 0.00 0.00 175.26 175.11 1aca n ARG 43 N -1.73 3.71 -0.33 -4.83 0.63 -1.26 -4.80 116.66 108.05 1aca n ARG 43 Ca 0.06 -4.55 -0.12 0.00 -0.92 0.00 0.00 57.85 52.32 1aca n ARG 43 Cb 0.61 -2.46 0.01 0.00 0.45 0.00 0.00 32.46 31.08 1aca n ARG 43 CO 0.00 0.00 0.00 -2.30 -2.51 0.00 0.00 177.63 172.82 1aca n PRO 44 N 1.59 0.00 0.00 -0.14 -0.02 -1.26 -4.85 135.00 130.32 1aca n PRO 44 Ca 0.26 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.74 1aca n PRO 44 Cb 0.36 -0.33 0.00 0.00 -0.02 0.00 0.00 33.50 33.51 1aca n PRO 44 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1aca n GLY 45 N 1.15 0.15 0.07 -1.23 0.00 -1.26 -4.28 105.19 99.79 1aca n GLY 45 Ca -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46.02 46.01 1aca n GLY 45 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 173.32 174.47 1aca n MET 46 N -1.07 -0.05 -2.48 1.61 0.00 -1.26 -0.19 117.12 113.68 1aca n MET 46 Ca 0.00 0.27 -0.11 0.00 0.00 0.00 0.00 57.70 57.86 1aca n MET 46 Cb 0.00 -0.40 0.04 0.00 0.00 0.00 0.00 33.22 32.86 1aca n MET 46 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 175.97 177.25 1aca n LEU 47 N -4.25 3.03 0.00 3.17 4.32 -1.26 -5.03 117.00 116.99 1aca n LEU 47 Ca 0.01 -3.79 0.00 0.00 -0.02 0.00 0.00 56.01 52.22 1aca n LEU 47 Cb 0.06 0.12 0.00 0.00 -1.62 0.00 0.00 43.42 41.99 1aca n LEU 47 CO -0.02 1.51 0.00 -0.90 -1.22 0.00 0.00 177.39 176.75 1aca n ASP 48 N -0.64 0.00 -0.25 -1.43 5.75 0.73 0.02 116.55 120.74 1aca n ASP 48 Ca 0.23 0.00 0.21 0.00 -0.01 0.00 0.00 54.79 55.23 1aca n ASP 48 Cb 0.87 0.00 0.40 0.00 -1.03 0.00 0.00 41.12 41.36 1aca n ASP 48 CO 0.00 0.00 0.00 2.22 -0.11 0.00 0.00 177.20 179.31 1aca n PHE 49 N -0.41 0.80 0.76 2.11 1.16 -1.26 0.23 117.46 120.85 1aca n PHE 49 Ca 0.00 0.90 0.11 0.00 -1.87 0.00 0.00 57.45 56.59 1aca n PHE 49 Cb 0.00 -1.26 0.49 0.00 -1.61 0.00 0.00 39.48 37.10 1aca n PHE 49 CO 0.00 0.00 0.00 1.17 -1.87 0.00 0.00 176.76 176.06 1aca n LYS 50 N -4.79 0.04 -0.04 3.97 0.00 0.10 -0.12 118.16 117.33 1aca n LYS 50 Ca 0.26 0.13 -0.06 0.00 0.00 0.00 0.00 58.31 58.64 1aca n LYS 50 Cb 0.89 -1.55 -0.03 0.00 0.00 0.00 0.00 35.03 34.34 1aca n LYS 50 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 1aca n GLY 51 N 0.90 -0.11 0.07 3.14 0.00 0.79 -4.81 105.19 105.17 1aca n GLY 51 Ca 0.05 -0.04 -0.01 0.00 0.00 0.00 0.00 46.02 46.02 1aca n GLY 51 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1aca h LYS 52 N -0.11 -0.07 0.00 1.61 1.57 -0.25 -3.10 116.57 116.22 1aca h LYS 52 Ca -0.17 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.61 1aca h LYS 52 Cb 1.22 0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.54 1aca h LYS 52 CO -0.06 -0.05 0.00 0.00 -0.57 0.00 0.00 179.45 178.77 1aca n ALA 53 N -2.61 0.00 0.09 3.86 0.00 0.83 0.92 120.51 123.60 1aca n ALA 53 Ca -0.01 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.31 1aca n ALA 53 Cb 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.41 1aca n ALA 53 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 177.50 179.07 1aca h LYS 54 N 0.00 -0.53 -0.68 0.00 2.10 -1.76 0.33 116.57 116.03 1aca h LYS 54 Ca 0.00 0.04 0.10 0.00 -2.00 0.00 0.00 60.65 58.79 1aca h LYS 54 Cb 0.00 0.12 -0.12 0.00 -0.90 0.00 0.00 32.23 31.33 1aca h LYS 54 CO 0.00 -0.35 -0.43 2.35 -2.00 0.00 0.00 179.45 179.02 1aca h TRP 55 N -0.55 -1.25 0.44 0.07 7.01 0.62 0.37 115.95 122.67 1aca h TRP 55 Ca -0.01 0.09 -0.01 0.00 2.11 0.00 0.00 58.89 61.07 1aca h TRP 55 Cb 0.54 0.64 -0.02 0.00 -2.10 0.00 0.00 29.16 28.23 1aca h TRP 55 CO -0.39 -0.41 -0.44 -0.44 -2.79 0.00 0.00 178.44 173.96 1aca h ASP 56 N -0.16 -1.22 -0.50 2.65 3.32 -0.40 0.41 116.42 120.52 1aca h ASP 56 Ca 0.21 0.10 0.10 0.00 0.02 0.00 0.00 57.03 57.46 1aca h ASP 56 Cb 0.56 0.40 -0.03 0.00 0.22 0.00 0.00 39.33 40.48 1aca h ASP 56 CO -0.76 -0.59 0.34 0.00 -1.72 0.00 0.00 179.24 176.52 1aca h ALA 57 N -1.02 2.13 0.03 3.45 0.00 0.58 -2.94 119.26 121.49 1aca h ALA 57 Ca -0.06 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 54.84 1aca h ALA 57 Cb 0.77 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1aca h ALA 57 CO -0.06 -0.25 -0.01 2.35 0.00 0.00 0.00 179.25 181.28 1aca h TRP 58 N 0.25 -0.04 0.00 0.00 7.01 0.11 -3.32 115.95 119.96 1aca h TRP 58 Ca 0.23 -0.00 0.00 0.00 2.11 0.00 0.00 58.89 61.23 1aca h TRP 58 Cb 0.58 0.01 0.00 0.00 -2.10 0.00 0.00 29.16 27.65 1aca h TRP 58 CO -0.00 0.52 0.94 -0.97 -2.79 0.00 0.00 178.44 176.13 1aca h ASN 59 N -0.97 0.00 0.16 2.65 -1.24 0.00 0.69 115.58 116.87 1aca h ASN 59 Ca -0.00 0.00 -0.21 0.00 0.71 0.00 0.00 56.30 56.80 1aca h ASN 59 Cb 0.57 0.00 0.02 0.00 0.73 0.00 0.00 38.32 39.65 1aca h ASN 59 CO 0.01 0.00 -0.91 -0.08 -1.29 0.00 0.00 177.43 175.15 1aca h GLU 60 N 0.00 0.34 0.00 6.67 4.81 -1.65 -3.30 114.58 121.44 1aca h GLU 60 Ca 0.00 -0.58 -0.10 0.00 -0.13 0.00 0.00 59.36 58.55 1aca h GLU 60 Cb 1.87 0.21 -0.01 0.00 0.63 0.00 0.00 28.75 31.45 1aca h GLU 60 CO 0.00 1.28 -0.48 -0.07 -0.73 0.00 0.00 179.01 179.00 1aca h LEU 61 N -0.29 0.00 0.00 1.64 3.38 0.13 -3.41 115.31 116.77 1aca h LEU 61 Ca -0.16 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.81 1aca h LEU 61 Cb 1.72 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.47 1aca h LEU 61 CO 0.17 0.48 0.00 1.17 0.09 0.00 0.00 178.44 180.35 1aca n LYS 62 N -3.33 0.00 -0.42 1.13 4.81 -0.09 0.15 118.16 120.42 1aca n LYS 62 Ca 0.01 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.45 1aca n LYS 62 Cb 0.67 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.72 1aca n LYS 62 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1aca n GLY 63 N -0.51 2.35 3.95 3.14 0.00 -1.26 -1.83 105.19 111.04 1aca n GLY 63 Ca 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.79 1aca n GLY 63 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1aca s THR 64 N 0.08 5.08 -0.33 2.61 2.01 0.39 -5.05 115.64 120.43 1aca s THR 64 Ca 0.00 -0.60 -0.12 0.00 0.31 0.00 0.00 61.69 61.28 1aca s THR 64 Cb 0.00 -3.84 -0.02 0.00 0.01 0.00 0.00 72.50 68.65 1aca s THR 64 CO 0.00 -0.49 0.22 -0.44 -0.69 0.00 0.00 174.62 173.22 1aca s SER 65 N -4.03 5.99 0.00 3.53 0.01 -1.26 -4.76 113.70 113.18 1aca s SER 65 Ca 0.39 -0.38 0.00 0.00 1.31 0.00 0.00 55.95 57.27 1aca s SER 65 Cb -0.09 -2.12 0.00 0.00 0.21 0.00 0.00 66.02 64.02 1aca s SER 65 CO 0.34 -0.21 0.00 0.29 0.41 0.00 0.00 173.24 174.08 1aca n LYS 66 N 5.09 0.00 -0.11 12.44 5.02 -1.26 -0.36 118.16 138.98 1aca n LYS 66 Ca -0.13 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 56.03 1aca n LYS 66 Cb 0.50 0.00 -0.01 0.00 -0.02 0.00 0.00 35.03 35.50 1aca n LYS 66 CO 0.00 0.00 0.00 0.93 -0.52 0.00 0.00 177.40 177.81 1aca h GLU 67 N 0.00 0.91 -0.13 1.97 3.07 -1.93 -3.11 114.58 115.36 1aca h GLU 67 Ca 0.00 -0.49 -0.02 0.00 -0.50 0.00 0.00 59.36 58.36 1aca h GLU 67 Cb 0.00 0.02 -0.01 0.00 -0.84 0.00 0.00 28.75 27.92 1aca h GLU 67 CO 0.00 1.14 0.01 0.22 -1.40 0.00 0.00 179.01 178.98 1aca h ASP 68 N 0.74 0.16 0.57 1.42 3.58 -1.12 -1.61 116.42 120.16 1aca h ASP 68 Ca 0.06 -0.01 -0.02 0.00 0.42 0.00 0.00 57.03 57.47 1aca h ASP 68 Cb 0.99 -0.04 -0.01 0.00 1.72 0.00 0.00 39.33 41.99 1aca h ASP 68 CO 0.10 0.19 -0.36 0.00 -2.88 0.00 0.00 179.24 176.28 1aca h ALA 69 N 1.84 -0.91 -0.86 -0.78 0.00 -1.58 -3.02 119.26 113.94 1aca h ALA 69 Ca 0.04 -0.18 0.10 0.00 0.00 0.00 0.00 54.91 54.88 1aca h ALA 69 Cb 0.11 0.45 -0.12 0.00 0.00 0.00 0.00 17.79 18.24 1aca h ALA 69 CO 0.00 -1.03 -0.44 -1.33 0.00 0.00 0.00 179.25 176.45 1aca n MET 70 N -5.50 -0.31 -0.18 0.00 2.81 -0.63 0.03 117.12 113.34 1aca n MET 70 Ca -0.12 1.31 0.04 0.00 -1.81 0.00 0.00 57.70 57.12 1aca n MET 70 Cb 0.39 -1.94 0.09 0.00 -0.71 0.00 0.00 33.22 31.05 1aca n MET 70 CO 0.00 0.00 0.00 1.63 1.51 0.00 0.00 175.97 179.11 1aca n LYS 71 N -5.15 -0.04 -0.12 0.03 5.02 -1.05 -0.82 118.16 116.02 1aca n LYS 71 Ca 0.04 0.77 -0.24 0.00 -2.02 0.00 0.00 58.31 56.87 1aca n LYS 71 Cb 0.27 -1.18 -0.11 0.00 -0.02 0.00 0.00 35.03 33.99 1aca n LYS 71 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1aca n ALA 72 N -3.70 1.26 -0.33 7.82 0.00 -0.12 -4.18 120.51 121.26 1aca n ALA 72 Ca 0.09 -1.03 -0.08 0.00 0.00 0.00 0.00 53.44 52.42 1aca n ALA 72 Cb 0.29 -0.07 -0.07 0.00 0.00 0.00 0.00 19.45 19.60 1aca n ALA 72 CO 0.00 0.00 0.00 0.98 0.00 0.00 0.00 177.50 178.48 1aca n TYR 73 N -3.77 -0.33 0.08 0.00 9.36 0.10 -0.09 117.16 122.53 1aca n TYR 73 Ca -0.48 0.98 -0.10 0.00 3.32 0.00 0.00 57.90 61.62 1aca n TYR 73 Cb 0.93 -0.57 -0.06 0.00 -0.63 0.00 0.00 39.34 39.01 1aca n TYR 73 CO 0.00 0.00 0.00 0.82 0.22 0.00 0.00 176.86 177.90 1aca h ILE 74 N 0.00 0.00 -0.85 2.97 2.04 -1.25 0.44 117.51 120.85 1aca h ILE 74 Ca 0.13 0.00 0.22 0.00 1.00 0.00 0.00 64.86 66.21 1aca h ILE 74 Cb 0.33 0.00 -0.15 0.00 -0.74 0.00 0.00 36.82 36.26 1aca h ILE 74 CO -0.74 0.00 0.08 -0.78 0.00 0.00 0.00 178.15 176.71 1aca h ASP 75 N -0.46 -0.28 -0.79 1.72 3.58 -1.08 0.67 116.42 119.79 1aca h ASP 75 Ca -0.01 0.22 -0.01 0.00 0.42 0.00 0.00 57.03 57.65 1aca h ASP 75 Cb 0.45 0.36 -0.04 0.00 1.72 0.00 0.00 39.33 41.82 1aca h ASP 75 CO -0.14 -0.22 0.46 0.50 -2.88 0.00 0.00 179.24 176.96 1aca h LYS 76 N 0.11 1.09 0.34 0.28 1.63 0.55 0.30 116.57 120.87 1aca h LYS 76 Ca 0.50 -0.11 -0.02 0.00 -0.85 0.00 0.00 60.65 60.18 1aca h LYS 76 Cb 0.97 -0.22 0.00 0.00 -0.60 0.00 0.00 32.23 32.38 1aca h LYS 76 CO -0.73 0.78 -0.16 0.28 -3.45 0.00 0.00 179.45 176.17 1aca h VAL 77 N 1.10 0.67 -0.60 2.00 2.07 0.47 -0.36 116.25 121.61 1aca h VAL 77 Ca 0.28 -0.45 0.11 0.00 0.82 0.00 0.00 66.70 67.46 1aca h VAL 77 Cb -0.01 0.90 -0.12 0.00 -1.52 0.00 0.00 31.29 30.54 1aca h VAL 77 CO -0.05 0.09 -0.31 -0.33 0.02 0.00 0.00 177.57 176.99 1aca h GLU 78 N -0.71 -0.13 -0.32 1.57 3.07 0.44 0.26 114.58 118.76 1aca h GLU 78 Ca -0.05 0.01 0.04 0.00 -0.50 0.00 0.00 59.36 58.86 1aca h GLU 78 Cb 0.49 0.03 -0.06 0.00 -0.84 0.00 0.00 28.75 28.37 1aca h GLU 78 CO 0.08 -0.09 -0.41 0.93 -1.40 0.00 0.00 179.01 178.11 1aca h GLU 79 N -0.14 -0.27 -0.57 2.33 4.39 -0.12 -1.19 114.58 119.01 1aca h GLU 79 Ca 0.25 0.02 0.11 0.00 0.34 0.00 0.00 59.36 60.08 1aca h GLU 79 Cb 0.54 0.06 -0.11 0.00 -0.10 0.00 0.00 28.75 29.14 1aca h GLU 79 CO -0.68 -0.18 -0.20 -0.07 -1.16 0.00 0.00 179.01 176.72 1aca h LEU 80 N -0.28 -0.72 -0.93 1.33 3.38 0.10 0.78 115.31 118.97 1aca h LEU 80 Ca 0.06 0.19 0.27 0.00 0.09 0.00 0.00 57.88 58.49 1aca h LEU 80 Cb 0.43 0.42 -0.15 0.00 0.09 0.00 0.00 40.66 41.46 1aca h LEU 80 CO -0.45 -0.24 0.33 0.50 0.09 0.00 0.00 178.44 178.67 1aca h LYS 81 N -0.06 0.21 -0.11 1.13 3.64 0.57 0.40 116.57 122.34 1aca h LYS 81 Ca 0.27 -0.01 -0.16 0.00 -1.27 0.00 0.00 60.65 59.47 1aca h LYS 81 Cb 0.48 -0.05 0.01 0.00 -0.41 0.00 0.00 32.23 32.26 1aca h LYS 81 CO -0.62 0.14 -0.57 0.87 -2.27 0.00 0.00 179.45 177.00 1aca h LYS 82 N 0.22 0.58 0.30 1.90 1.57 -0.42 0.46 116.57 121.16 1aca h LYS 82 Ca 0.62 -0.47 -0.01 0.00 -1.87 0.00 0.00 60.65 58.91 1aca h LYS 82 Cb 1.33 0.10 0.00 0.00 0.08 0.00 0.00 32.23 33.74 1aca h LYS 82 CO -0.67 1.10 -0.14 0.87 -0.57 0.00 0.00 179.45 180.04 1aca h LYS 83 N 0.20 -0.38 0.04 3.15 1.57 0.13 -3.36 116.57 117.92 1aca h LYS 83 Ca -0.04 0.03 -0.35 0.00 -1.87 0.00 0.00 60.65 58.42 1aca h LYS 83 Cb 1.21 0.09 -0.04 0.00 0.08 0.00 0.00 32.23 33.57 1aca h LYS 83 CO 0.12 -0.17 -1.94 0.66 -0.57 0.00 0.00 179.45 177.54 1aca n TYR 84 N -5.21 0.75 0.00 -1.35 4.01 0.12 -5.07 117.16 110.40 1aca n TYR 84 Ca -0.10 0.23 0.00 0.00 -0.16 0.00 0.00 57.90 57.87 1aca n TYR 84 Cb 0.21 -1.09 0.00 0.00 -0.31 0.00 0.00 39.34 38.16 1aca n TYR 84 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1aca n GLY 85 N 1.72 0.52 0.00 2.72 0.00 0.16 -4.85 105.19 105.46 1aca n GLY 85 Ca -0.39 -0.74 0.00 0.00 0.00 0.00 0.00 46.02 44.90 1aca n GLY 85 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61