#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dm8 n THR 2 N 0.00 0.00 -4.05 1.12 -2.24 -1.26 -4.90 114.28 102.95 3dm8 n THR 2 Ca 0.00 -0.43 -0.32 0.00 -2.27 0.00 0.00 64.05 61.03 3dm8 n THR 2 Cb 0.00 1.13 -0.15 0.00 -2.10 0.00 0.00 70.33 69.21 3dm8 n THR 2 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 3dm8 s GLU 3 N -0.04 2.06 0.38 -0.78 2.12 -1.26 -5.11 118.70 116.07 3dm8 s GLU 3 Ca 0.00 -1.40 -0.28 0.00 0.36 0.00 0.00 54.97 53.65 3dm8 s GLU 3 Cb 0.00 -2.91 -0.11 0.00 0.26 0.00 0.00 34.13 31.37 3dm8 s GLU 3 CO 0.00 -0.63 1.48 -1.58 -0.54 0.00 0.00 175.26 173.98 3dm8 s HIS 4 N 1.10 2.59 0.59 5.30 5.65 -1.26 -4.86 115.29 124.40 3dm8 s HIS 4 Ca -0.05 1.18 0.29 0.00 0.25 0.00 0.00 55.06 56.72 3dm8 s HIS 4 Cb -0.20 -4.01 1.66 0.00 -1.18 0.00 0.00 32.58 28.86 3dm8 s HIS 4 CO -0.06 -2.97 2.10 0.77 -0.65 0.00 0.00 174.74 173.93 3dm8 h SER 5 N 2.97 0.00 -0.56 9.88 0.02 -1.95 -1.59 113.55 122.33 3dm8 h SER 5 Ca -0.51 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.41 3dm8 h SER 5 Cb 1.24 0.00 -0.02 0.00 0.14 0.00 0.00 62.40 63.76 3dm8 h SER 5 CO 0.64 0.00 0.21 0.25 -1.14 0.00 0.00 176.83 176.79 3dm8 h LEU 6 N 0.00 0.78 -0.73 5.07 5.85 -1.96 -0.49 115.31 123.83 3dm8 h LEU 6 Ca 0.09 -0.18 -0.09 0.00 0.84 0.00 0.00 57.88 58.53 3dm8 h LEU 6 Cb 0.50 -0.20 -0.02 0.00 0.37 0.00 0.00 40.66 41.31 3dm8 h LEU 6 CO -0.00 0.75 -0.05 -0.50 -0.34 0.00 0.00 178.44 178.30 3dm8 h TRP 7 N 0.77 1.01 -0.59 1.25 -0.00 -1.65 0.52 115.95 117.26 3dm8 h TRP 7 Ca 0.18 -0.18 -0.08 0.00 -0.00 0.00 0.00 58.89 58.82 3dm8 h TRP 7 Cb 0.22 -0.26 -0.02 0.00 -0.00 0.00 0.00 29.16 29.10 3dm8 h TRP 7 CO 0.01 0.93 0.07 0.00 -0.00 0.00 0.00 178.44 179.46 3dm8 h ARG 8 N 0.84 0.99 -0.53 0.49 3.08 -1.38 -0.85 114.38 117.02 3dm8 h ARG 8 Ca 0.15 -0.28 -0.08 0.00 0.07 0.00 0.00 59.98 59.84 3dm8 h ARG 8 Cb 0.57 -0.11 -0.02 0.00 0.08 0.00 0.00 29.97 30.49 3dm8 h ARG 8 CO 0.03 0.95 0.01 0.35 -1.07 0.00 0.00 179.97 180.24 3dm8 h PHE 9 N 0.89 1.00 -0.62 3.04 3.57 -0.84 -1.46 116.94 122.53 3dm8 h PHE 9 Ca 0.18 -0.17 -0.06 0.00 3.53 0.00 0.00 57.97 61.45 3dm8 h PHE 9 Cb 0.45 -0.26 -0.03 0.00 2.79 0.00 0.00 35.95 38.90 3dm8 h PHE 9 CO 0.03 0.92 0.15 1.03 -2.23 0.00 0.00 178.31 178.22 3dm8 h SER 10 N 0.80 0.93 -0.44 0.41 0.87 -0.65 0.63 113.55 116.09 3dm8 h SER 10 Ca 0.15 -0.23 -0.08 0.00 -1.23 0.00 0.00 61.79 60.40 3dm8 h SER 10 Cb 0.52 -0.25 -0.02 0.00 -0.44 0.00 0.00 62.40 62.21 3dm8 h SER 10 CO 0.03 0.93 -0.02 -0.09 -0.53 0.00 0.00 176.83 177.14 3dm8 h ARG 11 N 0.90 0.80 -0.71 2.24 2.43 -1.02 -1.60 114.38 117.41 3dm8 h ARG 11 Ca 0.19 -0.26 -0.03 0.00 -0.81 0.00 0.00 59.98 59.07 3dm8 h ARG 11 Cb 0.35 -0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 29.81 3dm8 h ARG 11 CO 0.00 0.87 0.34 0.00 -1.51 0.00 0.00 179.97 179.67 3dm8 h ALA 12 N 0.90 0.92 -0.45 2.80 0.00 -0.88 -1.24 119.26 121.31 3dm8 h ALA 12 Ca 0.12 -0.15 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 3dm8 h ALA 12 Cb 0.52 -0.28 -0.01 0.00 0.00 0.00 0.00 17.79 18.02 3dm8 h ALA 12 CO 0.03 0.49 -0.20 1.25 0.00 0.00 0.00 179.25 180.82 3dm8 h LEU 13 N 1.00 0.90 -0.30 0.00 5.85 -0.79 -2.36 115.31 119.61 3dm8 h LEU 13 Ca 0.24 -0.32 0.03 0.00 0.84 0.00 0.00 57.88 58.67 3dm8 h LEU 13 Cb 0.13 -0.25 -0.03 0.00 0.37 0.00 0.00 40.66 40.88 3dm8 h LEU 13 CO -0.03 1.07 0.09 -0.74 -0.34 0.00 0.00 178.44 178.49 3dm8 h HIS 14 N 0.78 0.16 -1.00 1.25 2.76 -0.75 0.20 115.15 118.55 3dm8 h HIS 14 Ca 0.11 0.02 0.06 0.00 -2.20 0.00 0.00 60.37 58.36 3dm8 h HIS 14 Cb 0.74 -0.03 -0.07 0.00 1.55 0.00 0.00 27.41 29.60 3dm8 h HIS 14 CO 0.04 0.07 0.64 0.00 -1.30 0.00 0.00 177.93 177.38 3dm8 h ARG 15 N 0.22 1.14 -0.04 5.26 3.08 -1.09 0.88 114.38 123.82 3dm8 h ARG 15 Ca 0.13 -0.07 -0.07 0.00 0.07 0.00 0.00 59.98 60.04 3dm8 h ARG 15 Cb 0.11 -0.26 0.00 0.00 0.08 0.00 0.00 29.97 29.91 3dm8 h ARG 15 CO -0.15 0.75 -0.25 0.00 -1.07 0.00 0.00 179.97 179.25 3dm8 h ALA 16 N 1.45 0.08 -0.06 0.04 0.00 -0.85 -0.63 119.26 119.29 3dm8 h ALA 16 Ca 0.43 -0.43 -0.21 0.00 0.00 0.00 0.00 54.91 54.70 3dm8 h ALA 16 Cb 0.16 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.95 3dm8 h ALA 16 CO -0.17 0.10 -0.81 -0.07 0.00 0.00 0.00 179.25 178.29 3dm8 h LEU 17 N -0.33 0.58 0.05 0.00 3.38 -0.43 -2.15 115.31 116.42 3dm8 h LEU 17 Ca -0.02 -0.41 -0.37 0.00 0.09 0.00 0.00 57.88 57.16 3dm8 h LEU 17 Cb 0.93 -0.17 -0.05 0.00 0.09 0.00 0.00 40.66 41.46 3dm8 h LEU 17 CO 0.05 1.18 -2.24 0.59 0.09 0.00 0.00 178.44 178.11 3dm8 n ASN 18 N -3.82 1.86 -0.57 -0.43 4.13 0.28 -4.51 115.26 112.20 3dm8 n ASN 18 Ca -0.06 0.04 0.07 0.00 1.68 0.00 0.00 54.58 56.31 3dm8 n ASN 18 Cb 0.76 -0.49 0.06 0.00 -1.54 0.00 0.00 39.78 38.57 3dm8 n ASN 18 CO 0.00 0.00 0.00 0.47 0.28 0.00 0.00 177.26 178.01 3dm8 n ASP 19 N -3.31 2.19 -3.00 6.41 9.92 -0.30 -4.97 116.55 123.50 3dm8 n ASP 19 Ca -0.38 -1.60 -0.20 0.00 -0.53 0.00 0.00 54.79 52.08 3dm8 n ASP 19 Cb 1.03 -0.00 0.01 0.00 -0.64 0.00 0.00 41.12 41.51 3dm8 n ASP 19 CO 0.00 0.00 0.00 0.54 0.13 0.00 0.00 177.20 177.87 3dm8 n ARG 20 N 0.80 -3.41 -3.71 -1.24 5.12 -0.81 -4.96 116.66 108.46 3dm8 n ARG 20 Ca 0.08 0.64 -0.38 0.00 -1.93 0.00 0.00 57.85 56.26 3dm8 n ARG 20 Cb 0.36 -5.36 -0.12 0.00 -1.16 0.00 0.00 32.46 26.18 3dm8 n ARG 20 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 3dm8 s GLN 21 N -5.64 2.59 0.00 5.56 -0.21 -0.89 -4.96 119.66 116.11 3dm8 s GLN 21 Ca 0.26 -1.27 0.14 0.00 0.02 0.00 0.00 55.36 54.50 3dm8 s GLN 21 Cb -0.13 -3.55 0.20 0.00 1.00 0.00 0.00 33.01 30.53 3dm8 s GLN 21 CO 0.31 -0.75 1.08 0.25 -2.12 0.00 0.00 175.29 174.06 3dm8 n THR 22 N 4.83 0.32 -0.19 -0.19 -2.24 -1.26 -2.77 114.28 112.78 3dm8 n THR 22 Ca -0.11 -0.66 -0.08 0.00 -2.27 0.00 0.00 64.05 60.92 3dm8 n THR 22 Cb 0.44 1.04 0.02 0.00 -2.10 0.00 0.00 70.33 69.73 3dm8 n THR 22 CO 0.00 0.00 0.00 -0.33 -0.57 0.00 0.00 175.07 174.17 3dm8 h GLU 23 N 2.75 0.87 -0.29 -0.78 3.07 -1.94 -1.10 114.58 117.16 3dm8 h GLU 23 Ca 0.00 -0.20 -0.13 0.00 -0.50 0.00 0.00 59.36 58.53 3dm8 h GLU 23 Cb 0.66 -0.12 -0.01 0.00 -0.84 0.00 0.00 28.75 28.44 3dm8 h GLU 23 CO 0.00 0.81 -0.35 0.93 -1.40 0.00 0.00 179.01 179.00 3dm8 h GLU 24 N 0.77 0.63 -0.36 2.33 5.08 -1.90 -2.40 114.58 118.74 3dm8 h GLU 24 Ca 0.17 -0.30 -0.05 0.00 -1.00 0.00 0.00 59.36 58.18 3dm8 h GLU 24 Cb 0.32 -0.01 -0.01 0.00 0.50 0.00 0.00 28.75 29.55 3dm8 h GLU 24 CO -0.00 0.89 0.03 1.25 -1.00 0.00 0.00 179.01 180.18 3dm8 h LEU 25 N 0.53 0.60 -1.61 1.33 5.85 -1.69 -2.80 115.31 117.52 3dm8 h LEU 25 Ca 0.06 -0.28 -0.02 0.00 0.84 0.00 0.00 57.88 58.47 3dm8 h LEU 25 Cb 0.85 -0.16 -0.01 0.00 0.37 0.00 0.00 40.66 41.71 3dm8 h LEU 25 CO 0.07 0.73 0.01 0.00 -0.34 0.00 0.00 178.44 178.91 3dm8 h ALA 26 N 0.89 1.69 -0.40 1.25 0.00 -1.02 -1.98 119.26 119.69 3dm8 h ALA 26 Ca 0.11 -0.10 -0.12 0.00 0.00 0.00 0.00 54.91 54.79 3dm8 h ALA 26 Cb 0.41 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.10 3dm8 h ALA 26 CO 0.01 0.24 -0.23 1.15 0.00 0.00 0.00 179.25 180.42 3dm8 h THR 27 N 0.25 1.27 0.00 0.00 2.02 -1.19 -3.28 112.91 111.98 3dm8 h THR 27 Ca 0.06 -1.35 -0.08 0.00 0.77 0.00 0.00 66.41 65.80 3dm8 h THR 27 Cb 0.16 1.21 -0.01 0.00 -1.74 0.00 0.00 68.15 67.76 3dm8 h THR 27 CO 0.00 0.45 -0.89 -0.29 0.37 0.00 0.00 175.52 175.16 3dm8 h ILE 28 N 0.70 0.38 -3.23 3.11 2.10 -1.19 -3.45 117.51 115.93 3dm8 h ILE 28 Ca 0.09 -1.63 -0.57 0.00 1.08 0.00 0.00 64.86 63.84 3dm8 h ILE 28 Cb 0.75 1.97 -0.05 0.00 -1.09 0.00 0.00 36.82 38.41 3dm8 h ILE 28 CO 0.06 0.21 0.59 -0.63 -1.08 0.00 0.00 178.15 177.30 3dm8 s ILE 29 N -3.09 4.78 0.51 2.19 -1.09 -0.79 -0.39 121.20 123.32 3dm8 s ILE 29 Ca 0.01 1.97 -0.22 0.00 -2.23 0.00 0.00 60.65 60.18 3dm8 s ILE 29 Cb 0.08 -4.28 -0.06 0.00 -1.58 0.00 0.00 42.46 36.62 3dm8 s ILE 29 CO 0.77 -0.03 1.24 -0.62 -1.23 0.00 0.00 174.94 175.07 3dm8 s ASP 30 N 1.13 5.69 0.54 3.58 2.15 -0.35 -4.86 116.67 124.55 3dm8 s ASP 30 Ca 0.46 2.48 0.22 0.00 0.43 0.00 0.00 52.55 56.14 3dm8 s ASP 30 Cb -0.17 -2.61 1.40 0.00 -0.30 0.00 0.00 42.92 41.23 3dm8 s ASP 30 CO 0.14 -1.26 2.10 0.44 -0.17 0.00 0.00 175.17 176.42 3dm8 h ASP 31 N 1.64 0.00 -0.19 -0.34 3.32 -1.95 -1.88 116.42 117.03 3dm8 h ASP 31 Ca -0.50 0.00 -0.10 0.00 0.02 0.00 0.00 57.03 56.45 3dm8 h ASP 31 Cb 1.27 0.00 -0.06 0.00 0.22 0.00 0.00 39.33 40.76 3dm8 h ASP 31 CO 0.58 0.00 -0.29 0.59 -1.72 0.00 0.00 179.24 178.40 3dm8 n ASN 32 N -4.35 2.11 -4.55 6.45 4.13 -1.26 -1.52 115.26 116.27 3dm8 n ASN 32 Ca 0.02 -3.85 -0.45 0.00 1.68 0.00 0.00 54.58 51.97 3dm8 n ASN 32 Cb 0.30 -0.59 -0.02 0.00 -1.54 0.00 0.00 39.78 37.93 3dm8 n ASN 32 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3dm8 n ILE 33 N -1.12 2.00 -3.71 2.41 3.06 -0.71 -4.47 119.36 116.82 3dm8 n ILE 33 Ca 0.27 -0.50 -0.38 0.00 -2.50 0.00 0.00 62.75 59.63 3dm8 n ILE 33 Cb 0.87 -0.79 -0.11 0.00 0.54 0.00 0.00 39.64 40.15 3dm8 n ILE 33 CO 0.00 0.00 0.00 -0.62 -2.50 0.00 0.00 176.55 173.43 3dm8 s ASP 34 N -0.65 5.39 0.01 9.51 -1.08 -0.14 -0.62 116.67 129.09 3dm8 s ASP 34 Ca 0.60 -1.41 0.07 0.00 -0.52 0.00 0.00 52.55 51.28 3dm8 s ASP 34 Cb -0.75 -1.89 -0.02 0.00 -1.46 0.00 0.00 42.92 38.80 3dm8 s ASP 34 CO 0.59 -0.43 -0.21 0.86 0.52 0.00 0.00 175.17 176.50 3dm8 s TRP 35 N 1.36 1.90 -0.21 -5.34 -0.11 -0.38 -1.72 118.94 114.44 3dm8 s TRP 35 Ca 0.01 -0.37 -0.16 0.00 1.22 0.00 0.00 56.10 56.80 3dm8 s TRP 35 Cb -0.21 -1.18 0.06 0.00 -1.50 0.00 0.00 33.47 30.63 3dm8 s TRP 35 CO 0.01 0.03 0.53 0.00 -4.62 0.00 0.00 176.95 172.90 3dm8 s ALA 36 N -0.63 -1.34 -0.17 5.86 0.00 0.03 -0.57 121.76 124.93 3dm8 s ALA 36 Ca 0.08 1.65 0.01 0.00 0.00 0.00 0.00 51.96 53.71 3dm8 s ALA 36 Cb -0.09 -0.97 0.02 0.00 0.00 0.00 0.00 23.12 22.08 3dm8 s ALA 36 CO 0.00 -0.27 -0.21 0.42 0.00 0.00 0.00 175.76 175.70 3dm8 s ILE 37 N 0.75 2.07 -0.44 0.00 1.01 -0.92 -1.25 121.20 122.41 3dm8 s ILE 37 Ca -0.04 -0.95 -0.24 0.00 0.00 0.00 0.00 60.65 59.43 3dm8 s ILE 37 Cb -0.05 -1.85 0.02 0.00 0.01 0.00 0.00 42.46 40.59 3dm8 s ILE 37 CO -0.06 0.54 0.81 -0.31 0.00 0.00 0.00 174.94 175.93 3dm8 s TYR 38 N 1.14 2.99 0.05 3.97 1.51 -0.39 -0.74 117.35 125.87 3dm8 s TYR 38 Ca 0.01 0.24 -0.27 0.00 -1.01 0.00 0.00 57.07 56.05 3dm8 s TYR 38 Cb -0.14 -3.69 0.09 0.00 -0.11 0.00 0.00 41.96 38.11 3dm8 s TYR 38 CO -0.09 -0.98 1.21 0.20 -1.11 0.00 0.00 175.55 174.77 3dm8 s GLY 39 N 2.13 -0.09 -0.51 0.71 0.00 -1.26 -4.37 107.32 103.92 3dm8 s GLY 39 Ca 0.31 0.00 -0.27 0.00 0.00 0.00 0.00 44.72 44.77 3dm8 s GLY 39 CO 0.23 3.95 1.07 2.56 0.00 0.00 0.00 173.10 180.90 3dm8 s PRO 40 N -2.14 3.56 0.35 2.90 0.04 -1.26 -4.56 135.00 133.89 3dm8 s PRO 40 Ca 0.25 0.25 0.27 0.00 0.04 0.00 0.00 61.00 61.81 3dm8 s PRO 40 Cb -0.01 -3.97 1.04 0.00 0.04 0.00 0.00 34.50 31.61 3dm8 s PRO 40 CO 0.01 -1.45 1.80 -0.84 0.04 0.00 0.00 177.00 176.56 3dm8 h ILE 41 N 6.14 0.00 -0.34 0.56 3.07 -1.91 -0.64 117.51 124.40 3dm8 h ILE 41 Ca -0.24 -0.40 -0.10 0.00 1.55 0.00 0.00 64.86 65.67 3dm8 h ILE 41 Cb 1.06 1.26 -0.02 0.00 -0.27 0.00 0.00 36.82 38.86 3dm8 h ILE 41 CO 1.11 0.00 -0.20 -2.24 -1.05 0.00 0.00 178.15 175.78 3dm8 h ASP 42 N 0.00 0.63 0.09 2.16 -0.00 -1.96 -3.06 116.42 114.29 3dm8 h ASP 42 Ca 0.00 -0.21 -0.33 0.00 -0.00 0.00 0.00 57.03 56.49 3dm8 h ASP 42 Cb 0.50 -0.17 -0.02 0.00 -0.00 0.00 0.00 39.33 39.63 3dm8 h ASP 42 CO 0.00 0.83 -1.81 0.80 -0.00 0.00 0.00 179.24 179.06 3dm8 n MET 43 N -4.14 0.71 -3.93 4.15 1.56 -0.89 -4.80 117.12 109.80 3dm8 n MET 43 Ca 0.00 0.34 -0.30 0.00 -0.27 0.00 0.00 57.70 57.47 3dm8 n MET 43 Cb 0.40 -1.72 -0.14 0.00 2.15 0.00 0.00 33.22 33.91 3dm8 n MET 43 CO 0.00 0.00 0.00 -0.06 -0.73 0.00 0.00 175.97 175.18 3dm8 s PHE 44 N -2.51 3.09 -0.42 1.12 0.40 -0.30 -4.97 117.98 114.39 3dm8 s PHE 44 Ca -0.24 -3.04 0.23 0.00 -0.60 0.00 0.00 56.93 53.28 3dm8 s PHE 44 Cb 0.06 -2.70 1.02 0.00 0.51 0.00 0.00 43.02 41.91 3dm8 s PHE 44 CO 0.72 -0.78 1.69 -2.30 0.70 0.00 0.00 175.22 175.26 3dm8 n PRO 45 N 3.35 0.18 0.00 0.24 -0.02 -1.16 -1.08 135.00 136.51 3dm8 n PRO 45 Ca 0.05 0.48 0.15 0.00 -2.02 0.00 0.00 63.50 62.16 3dm8 n PRO 45 Cb 0.34 -1.89 0.79 0.00 -0.02 0.00 0.00 33.50 32.72 3dm8 n PRO 45 CO 0.00 0.00 0.00 1.97 1.98 0.00 0.00 175.50 179.45 3dm8 n PHE 46 N -2.23 0.00 -1.82 6.00 -1.74 -1.26 -4.82 117.46 111.58 3dm8 n PHE 46 Ca 0.01 0.00 -0.29 0.00 -0.56 0.00 0.00 57.45 56.61 3dm8 n PHE 46 Cb 0.18 -0.21 0.14 0.00 1.52 0.00 0.00 39.48 41.11 3dm8 n PHE 46 CO 0.00 0.00 0.00 -0.06 -0.56 0.00 0.00 176.76 176.14 3dm8 s PHE 47 N -2.42 2.26 0.00 2.97 0.08 -0.24 -4.87 117.98 115.75 3dm8 s PHE 47 Ca 0.33 0.59 0.00 0.00 0.12 0.00 0.00 56.93 57.97 3dm8 s PHE 47 Cb 0.21 -3.72 0.00 0.00 -0.57 0.00 0.00 43.02 38.94 3dm8 s PHE 47 CO 0.44 -2.30 0.00 0.41 -0.10 0.00 0.00 175.22 173.67 3dm8 n GLY 48 N -3.22 -2.09 3.82 4.36 0.00 0.08 -4.90 105.19 103.24 3dm8 n GLY 48 Ca 0.11 -2.00 -0.36 0.00 0.00 0.00 0.00 46.02 43.78 3dm8 n GLY 48 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3dm8 s ALA 49 N -1.75 3.39 0.02 4.61 0.00 -1.26 -2.16 121.76 124.61 3dm8 s ALA 49 Ca 0.00 0.16 -0.01 0.00 0.00 0.00 0.00 51.96 52.11 3dm8 s ALA 49 Cb 0.00 -2.83 -0.02 0.00 0.00 0.00 0.00 23.12 20.27 3dm8 s ALA 49 CO 0.00 0.32 -0.00 1.03 0.00 0.00 0.00 175.76 177.11 3dm8 s ARG 50 N -2.13 0.37 -0.07 0.00 1.81 0.26 -4.98 118.95 114.21 3dm8 s ARG 50 Ca 0.45 -0.63 0.05 0.00 -1.72 0.00 0.00 55.73 53.87 3dm8 s ARG 50 Cb -0.16 0.14 -0.00 0.00 -0.45 0.00 0.00 34.95 34.47 3dm8 s ARG 50 CO 0.20 -0.07 -0.23 -0.65 -0.68 0.00 0.00 175.30 173.88 3dm8 s GLN 51 N -1.69 2.55 0.00 3.54 -1.52 -1.26 -1.25 119.66 120.03 3dm8 s GLN 51 Ca -0.14 -0.82 0.00 0.00 -1.95 0.00 0.00 55.36 52.45 3dm8 s GLN 51 Cb -0.08 -2.07 0.00 0.00 -0.22 0.00 0.00 33.01 30.64 3dm8 s GLN 51 CO -0.01 0.27 0.00 0.41 -0.25 0.00 0.00 175.29 175.71 3dm8 n GLY 52 N 3.23 0.40 0.24 3.09 0.00 0.21 -4.53 105.19 107.82 3dm8 n GLY 52 Ca -0.18 -1.59 -0.02 0.00 0.00 0.00 0.00 46.02 44.22 3dm8 n GLY 52 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 3dm8 h LYS 53 N 0.00 0.57 -0.50 1.61 3.64 -1.33 -2.30 116.57 118.27 3dm8 h LYS 53 Ca 0.00 -0.03 0.03 0.00 -1.27 0.00 0.00 60.65 59.37 3dm8 h LYS 53 Cb 0.00 -0.13 -0.04 0.00 -0.41 0.00 0.00 32.23 31.66 3dm8 h LYS 53 CO 0.00 0.38 0.29 0.00 -2.27 0.00 0.00 179.45 177.85 3dm8 h ALA 54 N 1.34 0.64 -0.31 5.00 0.00 -1.88 0.91 119.26 124.96 3dm8 h ALA 54 Ca 0.28 -0.00 -0.11 0.00 0.00 0.00 0.00 54.91 55.08 3dm8 h ALA 54 Cb 0.20 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 3dm8 h ALA 54 CO -0.19 -0.02 -0.25 0.00 0.00 0.00 0.00 179.25 178.78 3dm8 h ALA 55 N 1.23 0.98 -0.26 0.00 0.00 -1.75 -1.89 119.26 117.57 3dm8 h ALA 55 Ca 0.20 -0.36 -0.16 0.00 0.00 0.00 0.00 54.91 54.59 3dm8 h ALA 55 Cb 0.04 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.69 3dm8 h ALA 55 CO -0.10 0.60 -0.48 0.28 0.00 0.00 0.00 179.25 179.55 3dm8 h VAL 56 N 0.53 1.30 -0.33 0.00 2.07 -0.96 -1.89 116.25 116.97 3dm8 h VAL 56 Ca 0.07 -1.68 -0.05 0.00 0.82 0.00 0.00 66.70 65.87 3dm8 h VAL 56 Cb 0.72 1.60 -0.02 0.00 -1.52 0.00 0.00 31.29 32.07 3dm8 h VAL 56 CO 0.06 0.54 -0.00 -0.07 0.02 0.00 0.00 177.57 178.11 3dm8 h LEU 57 N 0.55 0.48 -0.29 2.57 3.38 -0.65 -1.33 115.31 120.02 3dm8 h LEU 57 Ca 0.03 -0.09 -0.04 0.00 0.09 0.00 0.00 57.88 57.87 3dm8 h LEU 57 Cb 1.03 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.64 3dm8 h LEU 57 CO 0.10 0.56 0.02 -0.08 0.09 0.00 0.00 178.44 179.13 3dm8 h GLU 58 N 0.50 0.50 -0.55 1.13 4.57 -1.09 0.21 114.58 119.86 3dm8 h GLU 58 Ca 0.11 -0.15 0.11 0.00 -1.18 0.00 0.00 59.36 58.25 3dm8 h GLU 58 Cb 0.33 -0.05 -0.09 0.00 -0.16 0.00 0.00 28.75 28.78 3dm8 h GLU 58 CO 0.01 0.63 -0.01 0.28 -1.18 0.00 0.00 179.01 178.74 3dm8 h VAL 59 N 0.30 0.55 0.00 0.32 2.07 -0.93 -1.24 116.25 117.32 3dm8 h VAL 59 Ca 0.09 -0.04 -0.09 0.00 0.82 0.00 0.00 66.70 67.48 3dm8 h VAL 59 Cb 0.39 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 30.58 3dm8 h VAL 59 CO 0.01 0.02 -0.43 0.00 0.02 0.00 0.00 177.57 177.19 3dm8 h ARG 61 N 0.00 0.45 -0.71 0.00 2.43 -0.38 -0.54 114.38 115.63 3dm8 h ARG 61 Ca -0.00 -0.20 -0.03 0.00 -0.81 0.00 0.00 59.98 58.94 3dm8 h ARG 61 Cb 0.80 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 30.30 3dm8 h ARG 61 CO 0.06 0.73 0.32 1.96 -1.51 0.00 0.00 179.97 181.52 3dm8 h GLN 62 N 0.16 1.04 -0.38 0.20 4.20 -0.94 -1.49 115.11 117.90 3dm8 h GLN 62 Ca 0.05 -0.17 -0.04 0.00 0.06 0.00 0.00 58.65 58.56 3dm8 h GLN 62 Cb 0.59 -0.18 -0.02 0.00 0.30 0.00 0.00 27.48 28.17 3dm8 h GLN 62 CO 0.03 0.83 0.10 0.82 -0.67 0.00 0.00 178.83 179.94 3dm8 h ILE 63 N 1.00 1.22 -0.98 2.54 2.04 -1.11 -2.50 117.51 119.73 3dm8 h ILE 63 Ca 0.24 -0.75 0.04 0.00 1.00 0.00 0.00 64.86 65.39 3dm8 h ILE 63 Cb 0.16 0.99 -0.06 0.00 -0.74 0.00 0.00 36.82 37.17 3dm8 h ILE 63 CO -0.03 0.26 0.64 0.00 0.00 0.00 0.00 178.15 179.02 3dm8 h ALA 64 N 0.95 1.38 -0.24 1.87 0.00 -0.81 -1.05 119.26 121.36 3dm8 h ALA 64 Ca 0.12 -0.04 -0.04 0.00 0.00 0.00 0.00 54.91 54.95 3dm8 h ALA 64 Cb 0.29 -0.34 -0.01 0.00 0.00 0.00 0.00 17.79 17.73 3dm8 h ALA 64 CO -0.00 0.52 -0.02 -0.44 0.00 0.00 0.00 179.25 179.30 3dm8 h ASP 65 N 1.22 0.34 0.56 0.00 3.32 -1.13 -3.32 116.42 117.41 3dm8 h ASP 65 Ca 0.39 -0.05 -0.23 0.00 0.02 0.00 0.00 57.03 57.16 3dm8 h ASP 65 Cb 0.03 -0.09 -0.04 0.00 0.22 0.00 0.00 39.33 39.46 3dm8 h ASP 65 CO -0.13 0.42 -1.60 -1.20 -1.72 0.00 0.00 179.24 175.01 3dm8 n SER 66 N -4.32 0.81 -4.02 6.45 7.64 -0.46 -4.68 113.62 115.03 3dm8 n SER 66 Ca 0.00 0.37 -0.08 0.00 1.01 0.00 0.00 58.87 60.17 3dm8 n SER 66 Cb 0.22 0.13 -0.10 0.00 -1.01 0.00 0.00 64.21 63.45 3dm8 n SER 66 CO 0.00 0.00 0.00 0.68 -3.01 0.00 0.00 175.04 172.71 3dm8 s VAL 67 N -2.77 0.17 -0.08 0.44 -7.23 -0.79 -0.68 120.40 109.45 3dm8 s VAL 67 Ca -0.04 -1.37 0.02 0.00 -1.81 0.00 0.00 61.98 58.78 3dm8 s VAL 67 Cb 0.08 -0.96 0.01 0.00 0.56 0.00 0.00 36.38 36.08 3dm8 s VAL 67 CO 0.82 -0.75 -0.13 -0.60 -0.31 0.00 0.00 175.10 174.12 3dm8 s ARG 68 N -2.82 1.89 -0.16 4.82 3.52 0.14 -4.69 118.95 121.65 3dm8 s ARG 68 Ca -0.03 -0.46 -0.18 0.00 -0.13 0.00 0.00 55.73 54.92 3dm8 s ARG 68 Cb -0.00 -1.60 -0.04 0.00 -1.56 0.00 0.00 34.95 31.75 3dm8 s ARG 68 CO -0.06 -0.02 0.50 0.42 -0.81 0.00 0.00 175.30 175.34 3dm8 s ILE 69 N 0.85 5.14 -0.20 4.11 1.01 -1.26 -0.28 121.20 130.56 3dm8 s ILE 69 Ca -0.11 0.97 0.07 0.00 0.00 0.00 0.00 60.65 61.58 3dm8 s ILE 69 Cb -0.15 -3.84 -0.09 0.00 0.01 0.00 0.00 42.46 38.39 3dm8 s ILE 69 CO 0.01 0.25 0.24 0.00 0.00 0.00 0.00 174.94 175.45 3dm8 n TYR 70 N 4.22 0.00 -3.73 3.97 0.18 0.04 -4.99 117.16 116.85 3dm8 n TYR 70 Ca -0.06 0.00 -0.13 0.00 1.88 0.00 0.00 57.90 59.59 3dm8 n TYR 70 Cb 0.51 -0.07 -0.10 0.00 -0.38 0.00 0.00 39.34 39.30 3dm8 n TYR 70 CO 0.00 0.00 0.00 0.50 -2.08 0.00 0.00 176.86 175.28 3dm8 s ARG 71 N -2.00 0.50 -0.04 -3.48 3.52 -1.05 -5.00 118.95 111.39 3dm8 s ARG 71 Ca 0.01 0.60 0.07 0.00 -0.13 0.00 0.00 55.73 56.27 3dm8 s ARG 71 Cb 0.05 0.24 -0.02 0.00 -1.56 0.00 0.00 34.95 33.66 3dm8 s ARG 71 CO 0.30 -0.06 -0.23 0.71 -0.81 0.00 0.00 175.30 175.20 3dm8 s TYR 72 N 0.26 2.43 -0.09 5.12 1.51 -1.26 -0.58 117.35 124.74 3dm8 s TYR 72 Ca -0.00 -0.45 -0.01 0.00 -1.01 0.00 0.00 57.07 55.60 3dm8 s TYR 72 Cb -0.03 -1.55 0.03 0.00 -0.11 0.00 0.00 41.96 40.30 3dm8 s TYR 72 CO 0.00 -0.04 -0.03 -1.58 -1.11 0.00 0.00 175.55 172.79 3dm8 s HIS 73 N -0.52 1.04 -0.34 2.71 2.46 0.54 -4.99 115.29 116.17 3dm8 s HIS 73 Ca 0.07 -0.43 -0.14 0.00 0.47 0.00 0.00 55.06 55.02 3dm8 s HIS 73 Cb -0.11 -1.00 -0.01 0.00 -0.13 0.00 0.00 32.58 31.33 3dm8 s HIS 73 CO 0.00 -0.42 0.32 0.50 -2.47 0.00 0.00 174.74 172.68 3dm8 s ARG 74 N 1.85 3.52 -0.19 2.88 6.06 -1.26 0.01 118.95 131.83 3dm8 s ARG 74 Ca 0.05 -0.51 -0.02 0.00 -2.50 0.00 0.00 55.73 52.76 3dm8 s ARG 74 Cb -0.12 -3.81 -0.21 0.00 0.06 0.00 0.00 34.95 30.86 3dm8 s ARG 74 CO -0.07 -0.51 0.06 0.39 -2.50 0.00 0.00 175.30 172.67 3dm8 n GLU 75 N 5.30 0.70 -3.78 5.12 1.02 0.63 -4.95 120.64 124.68 3dm8 n GLU 75 Ca -0.10 0.20 -0.13 0.00 -0.02 0.00 0.00 57.16 57.11 3dm8 n GLU 75 Cb 0.49 -1.61 -0.10 0.00 -0.02 0.00 0.00 31.44 30.21 3dm8 n GLU 75 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 3dm8 s SER 76 N -6.74 -0.21 -0.10 1.62 0.15 -1.09 -4.97 113.70 102.36 3dm8 s SER 76 Ca -0.29 0.23 -0.04 0.00 0.70 0.00 0.00 55.95 56.55 3dm8 s SER 76 Cb 0.08 0.41 0.05 0.00 -1.71 0.00 0.00 66.02 64.84 3dm8 s SER 76 CO 0.68 -0.32 0.21 -0.69 1.20 0.00 0.00 173.24 174.33 3dm8 s VAL 77 N -0.81 -0.15 -0.28 4.45 1.01 -1.26 -0.99 120.40 122.37 3dm8 s VAL 77 Ca -0.09 0.22 0.02 0.00 0.00 0.00 0.00 61.98 62.13 3dm8 s VAL 77 Cb -0.04 -0.34 0.08 0.00 0.00 0.00 0.00 36.38 36.07 3dm8 s VAL 77 CO 0.03 0.09 -0.02 -0.04 0.00 0.00 0.00 175.10 175.15 3dm8 s MET 78 N 1.64 1.60 -0.16 2.72 -1.94 0.70 -5.01 119.30 118.85 3dm8 s MET 78 Ca -0.05 -1.30 -0.07 0.00 -1.71 0.00 0.00 55.69 52.55 3dm8 s MET 78 Cb -0.11 -2.74 -0.04 0.00 2.01 0.00 0.00 34.83 33.95 3dm8 s MET 78 CO -0.07 -0.73 0.08 -0.51 -0.01 0.00 0.00 175.02 173.78 3dm8 s LEU 79 N 1.23 3.97 0.00 -0.03 1.43 -1.26 -0.57 118.68 123.45 3dm8 s LEU 79 Ca -0.00 0.19 0.00 0.00 -1.03 0.00 0.00 54.13 53.29 3dm8 s LEU 79 Cb -0.19 -1.99 -0.00 0.00 0.03 0.00 0.00 46.19 44.04 3dm8 s LEU 79 CO -0.09 0.24 0.01 0.61 0.23 0.00 0.00 176.35 177.35 3dm8 n GLY 80 N 3.07 3.84 0.19 -3.19 0.00 0.21 -4.99 105.19 104.32 3dm8 n GLY 80 Ca -0.17 -2.27 -0.14 0.00 0.00 0.00 0.00 46.02 43.43 3dm8 n GLY 80 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 3dm8 h ILE 81 N 1.16 0.73 -0.17 -0.61 2.04 -2.02 -3.30 117.51 115.34 3dm8 h ILE 81 Ca -0.22 -0.23 -0.15 0.00 1.00 0.00 0.00 64.86 65.26 3dm8 h ILE 81 Cb 0.68 0.86 -0.16 0.00 -0.74 0.00 0.00 36.82 37.46 3dm8 h ILE 81 CO 0.36 0.05 -0.67 0.47 0.00 0.00 0.00 178.15 178.37 3dm8 n ASP 82 N -5.21 2.25 -3.47 1.72 8.00 -1.26 -4.92 116.55 113.66 3dm8 n ASP 82 Ca -0.10 -3.53 -0.12 0.00 0.71 0.00 0.00 54.79 51.75 3dm8 n ASP 82 Cb 0.22 -0.46 -0.03 0.00 -0.02 0.00 0.00 41.12 40.83 3dm8 n ASP 82 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 3dm8 s SER 83 N -3.17 -0.52 0.04 -2.24 1.04 -1.24 -0.73 113.70 106.88 3dm8 s SER 83 Ca 0.40 0.14 -0.27 0.00 0.48 0.00 0.00 55.95 56.70 3dm8 s SER 83 Cb 0.38 0.52 0.07 0.00 0.10 0.00 0.00 66.02 67.08 3dm8 s SER 83 CO -0.06 -0.78 0.63 0.00 0.98 0.00 0.00 173.24 174.01 3dm8 s ALA 84 N -3.00 -1.64 -0.01 5.32 0.00 -0.49 -0.62 121.76 121.32 3dm8 s ALA 84 Ca -0.00 0.91 0.04 0.00 0.00 0.00 0.00 51.96 52.90 3dm8 s ALA 84 Cb -0.01 0.38 -0.01 0.00 0.00 0.00 0.00 23.12 23.49 3dm8 s ALA 84 CO -0.07 -0.54 -0.12 0.00 0.00 0.00 0.00 175.76 175.03 3dm8 s ALA 85 N -2.31 0.98 -0.01 0.00 0.00 0.26 -0.56 121.76 120.12 3dm8 s ALA 85 Ca -0.06 -0.50 -0.15 0.00 0.00 0.00 0.00 51.96 51.26 3dm8 s ALA 85 Cb -0.00 -0.26 0.02 0.00 0.00 0.00 0.00 23.12 22.88 3dm8 s ALA 85 CO -0.00 0.23 0.30 0.45 0.00 0.00 0.00 175.76 176.75 3dm8 s SER 86 N -0.24 -0.18 -0.18 0.00 0.15 0.26 -0.22 113.70 113.29 3dm8 s SER 86 Ca 0.04 0.04 -0.01 0.00 0.70 0.00 0.00 55.95 56.72 3dm8 s SER 86 Cb -0.05 0.31 0.00 0.00 -1.71 0.00 0.00 66.02 64.58 3dm8 s SER 86 CO -0.00 -0.47 -0.13 -0.32 1.20 0.00 0.00 173.24 173.52 3dm8 s MET 87 N -1.49 3.22 0.01 5.44 1.75 -0.16 -0.14 119.30 127.93 3dm8 s MET 87 Ca -0.12 -0.73 -0.03 0.00 -1.25 0.00 0.00 55.69 53.55 3dm8 s MET 87 Cb -0.05 -2.73 -0.01 0.00 2.84 0.00 0.00 34.83 34.88 3dm8 s MET 87 CO 0.03 -0.09 0.05 0.54 -0.65 0.00 0.00 175.02 174.89 3dm8 s VAL 88 N 1.11 0.10 -0.14 10.11 0.11 -0.41 -0.27 120.40 131.01 3dm8 s VAL 88 Ca 0.00 -0.82 -0.00 0.00 -2.93 0.00 0.00 61.98 58.23 3dm8 s VAL 88 Cb -0.14 -0.35 -0.01 0.00 -1.53 0.00 0.00 36.38 34.34 3dm8 s VAL 88 CO -0.04 -0.45 -0.12 -0.60 -3.33 0.00 0.00 175.10 170.56 3dm8 s ARG 89 N -1.46 3.39 -0.14 1.54 3.52 0.10 -0.73 118.95 125.17 3dm8 s ARG 89 Ca -0.15 -0.68 -0.05 0.00 -0.13 0.00 0.00 55.73 54.72 3dm8 s ARG 89 Cb -0.09 -2.66 -0.03 0.00 -1.56 0.00 0.00 34.95 30.60 3dm8 s ARG 89 CO 0.00 0.18 0.02 0.71 -0.81 0.00 0.00 175.30 175.40 3dm8 s TYR 90 N 0.44 3.19 -0.23 5.12 4.12 -0.01 -0.34 117.35 129.63 3dm8 s TYR 90 Ca -0.09 0.05 -0.06 0.00 0.02 0.00 0.00 57.07 56.98 3dm8 s TYR 90 Cb -0.16 -1.95 -0.02 0.00 -1.52 0.00 0.00 41.96 38.31 3dm8 s TYR 90 CO 0.05 0.24 0.04 -1.12 0.02 0.00 0.00 175.55 174.78 3dm8 s SER 91 N -0.12 4.95 0.21 2.29 0.01 0.25 -0.77 113.70 120.53 3dm8 s SER 91 Ca 0.05 -0.23 0.01 0.00 1.31 0.00 0.00 55.95 57.09 3dm8 s SER 91 Cb -0.12 -1.88 -0.05 0.00 0.21 0.00 0.00 66.02 64.18 3dm8 s SER 91 CO 0.02 -0.01 0.08 -1.48 0.41 0.00 0.00 173.24 172.26 3dm8 s LEU 92 N 1.44 1.63 -0.03 2.44 0.05 0.30 -0.78 118.68 123.73 3dm8 s LEU 92 Ca 0.05 -1.32 0.04 0.00 0.05 0.00 0.00 54.13 52.95 3dm8 s LEU 92 Cb -0.15 0.12 -0.01 0.00 -2.05 0.00 0.00 46.19 44.11 3dm8 s LEU 92 CO 0.02 -0.72 -0.17 0.28 -0.55 0.00 0.00 176.35 175.21 3dm8 s THR 93 N -3.86 1.38 0.15 5.48 -1.32 0.62 -0.13 115.64 117.95 3dm8 s THR 93 Ca 0.34 -0.70 -0.30 0.00 -1.21 0.00 0.00 61.69 59.81 3dm8 s THR 93 Cb 0.07 -1.18 -0.08 0.00 -1.51 0.00 0.00 72.50 69.81 3dm8 s THR 93 CO 0.10 0.40 1.25 0.00 -2.21 0.00 0.00 174.62 174.16 3dm8 s ALA 94 N -0.06 3.47 0.34 11.08 0.00 -0.16 -0.68 121.76 135.75 3dm8 s ALA 94 Ca -0.01 0.99 -0.28 0.00 0.00 0.00 0.00 51.96 52.66 3dm8 s ALA 94 Cb -0.10 -3.46 -0.12 0.00 0.00 0.00 0.00 23.12 19.44 3dm8 s ALA 94 CO 0.01 -0.46 1.28 0.00 0.00 0.00 0.00 175.76 176.59 3dm8 n ALA 95 N 3.13 1.27 0.00 0.00 0.00 0.14 -0.42 120.51 124.63 3dm8 n ALA 95 Ca 0.07 0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.87 3dm8 n ALA 95 Cb 0.44 -2.25 0.00 0.00 0.00 0.00 0.00 19.45 17.64 3dm8 n ALA 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3dm8 n GLY 96 N 0.78 1.40 0.13 0.00 0.00 -1.26 -4.24 105.19 102.00 3dm8 n GLY 96 Ca 0.05 -0.01 0.12 0.00 0.00 0.00 0.00 46.02 46.18 3dm8 n GLY 96 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 173.32 172.41 3dm8 h THR 97 N 0.00 0.00 -2.14 2.61 1.35 -1.98 -3.47 112.91 109.28 3dm8 h THR 97 Ca 0.00 -0.95 -0.36 0.00 -0.55 0.00 0.00 66.41 64.55 3dm8 h THR 97 Cb 0.00 1.54 -0.09 0.00 -1.73 0.00 0.00 68.15 67.88 3dm8 h THR 97 CO 0.00 0.00 -0.39 0.59 -0.25 0.00 0.00 175.52 175.47 3dm8 n ASN 98 N -2.69 -4.94 -4.69 5.36 4.13 0.44 -4.95 115.26 107.91 3dm8 n ASN 98 Ca 0.01 0.27 -0.42 0.00 1.68 0.00 0.00 54.58 56.12 3dm8 n ASN 98 Cb 0.54 -4.29 -0.03 0.00 -1.54 0.00 0.00 39.78 34.45 3dm8 n ASN 98 CO 0.00 0.00 0.00 -0.60 0.28 0.00 0.00 177.26 176.94 3dm8 s ARG 99 N -4.22 4.13 0.18 3.52 6.06 -1.24 -4.60 118.95 122.79 3dm8 s ARG 99 Ca 0.00 2.60 -0.30 0.00 -2.50 0.00 0.00 55.73 55.53 3dm8 s ARG 99 Cb 0.00 -3.61 -0.08 0.00 0.06 0.00 0.00 34.95 31.32 3dm8 s ARG 99 CO 0.00 -0.85 1.01 -2.14 -2.50 0.00 0.00 175.30 170.82 3dm8 s PRO 100 N 2.79 4.70 -0.01 5.12 0.02 -1.26 -0.99 135.00 145.38 3dm8 s PRO 100 Ca 0.81 1.58 0.00 0.00 0.02 0.00 0.00 61.00 63.42 3dm8 s PRO 100 Cb -0.46 -3.30 0.02 0.00 0.02 0.00 0.00 34.50 30.78 3dm8 s PRO 100 CO 0.37 0.25 0.02 0.42 -0.33 0.00 0.00 177.00 177.73 3dm8 s ILE 101 N -0.52 -0.03 -0.13 2.83 1.01 0.82 -4.93 121.20 120.25 3dm8 s ILE 101 Ca 0.46 0.12 -0.02 0.00 0.00 0.00 0.00 60.65 61.20 3dm8 s ILE 101 Cb -0.27 -0.05 -0.03 0.00 0.01 0.00 0.00 42.46 42.13 3dm8 s ILE 101 CO 0.33 0.05 -0.04 -0.55 0.00 0.00 0.00 174.94 174.73 3dm8 s SER 102 N 0.57 4.79 -0.12 3.58 0.15 -1.26 -0.54 113.70 120.87 3dm8 s SER 102 Ca -0.05 -0.09 0.01 0.00 0.70 0.00 0.00 55.95 56.53 3dm8 s SER 102 Cb -0.07 -1.62 0.02 0.00 -1.71 0.00 0.00 66.02 62.64 3dm8 s SER 102 CO -0.02 0.23 -0.13 -0.69 1.20 0.00 0.00 173.24 173.83 3dm8 s VAL 103 N -0.01 1.40 -0.21 4.45 1.01 0.05 -4.78 120.40 122.31 3dm8 s VAL 103 Ca 0.01 -0.56 -0.07 0.00 0.00 0.00 0.00 61.98 61.35 3dm8 s VAL 103 Cb -0.13 -1.31 -0.04 0.00 0.00 0.00 0.00 36.38 34.90 3dm8 s VAL 103 CO 0.03 0.43 0.07 -0.60 0.00 0.00 0.00 175.10 175.02 3dm8 s ARG 104 N 1.22 3.86 0.07 2.72 3.52 -1.26 -0.83 118.95 128.25 3dm8 s ARG 104 Ca -0.02 -0.39 0.05 0.00 -0.13 0.00 0.00 55.73 55.23 3dm8 s ARG 104 Cb -0.14 -3.26 -0.03 0.00 -1.56 0.00 0.00 34.95 29.96 3dm8 s ARG 104 CO -0.05 0.10 -0.13 -1.64 -0.81 0.00 0.00 175.30 172.77 3dm8 s MET 105 N 0.85 0.77 -0.14 5.12 -1.94 0.09 -2.31 119.30 121.74 3dm8 s MET 105 Ca 0.04 -0.93 0.03 0.00 -1.71 0.00 0.00 55.69 53.11 3dm8 s MET 105 Cb -0.14 -0.72 0.01 0.00 2.01 0.00 0.00 34.83 36.00 3dm8 s MET 105 CO 0.02 0.15 -0.22 0.00 -0.01 0.00 0.00 175.02 174.97 3dm8 s ALA 106 N -1.36 2.22 -0.12 3.03 0.00 0.61 -1.29 121.76 124.86 3dm8 s ALA 106 Ca -0.03 -1.07 0.03 0.00 0.00 0.00 0.00 51.96 50.89 3dm8 s ALA 106 Cb -0.10 -0.98 0.01 0.00 0.00 0.00 0.00 23.12 22.05 3dm8 s ALA 106 CO 0.02 -0.02 -0.22 -1.17 0.00 0.00 0.00 175.76 174.37 3dm8 s LEU 107 N 0.80 2.05 -0.16 0.00 2.96 0.81 -1.23 118.68 123.91 3dm8 s LEU 107 Ca -0.08 -0.56 0.01 0.00 -0.22 0.00 0.00 54.13 53.28 3dm8 s LEU 107 Cb -0.16 -1.38 0.00 0.00 0.50 0.00 0.00 46.19 45.16 3dm8 s LEU 107 CO -0.01 0.11 -0.17 -0.36 -1.32 0.00 0.00 176.35 174.59 3dm8 s PHE 108 N 0.63 2.75 0.05 5.38 0.40 -0.04 -0.57 117.98 126.58 3dm8 s PHE 108 Ca -0.12 -1.18 0.06 0.00 -0.60 0.00 0.00 56.93 55.08 3dm8 s PHE 108 Cb -0.16 -1.88 -0.02 0.00 0.51 0.00 0.00 43.02 41.46 3dm8 s PHE 108 CO 0.03 -0.55 -0.16 0.95 0.70 0.00 0.00 175.22 176.19 3dm8 s THR 109 N 0.88 1.25 0.05 0.64 -4.23 0.27 -1.22 115.64 113.28 3dm8 s THR 109 Ca -0.04 -1.14 0.07 0.00 -1.18 0.00 0.00 61.69 59.40 3dm8 s THR 109 Cb -0.15 -1.13 -0.03 0.00 1.34 0.00 0.00 72.50 72.53 3dm8 s THR 109 CO -0.02 -0.02 -0.20 -1.10 -0.54 0.00 0.00 174.62 172.74 3dm8 s GLN 110 N -1.33 1.31 0.08 3.99 -1.52 -0.04 -1.39 119.66 120.76 3dm8 s GLN 110 Ca 0.02 -0.93 0.04 0.00 -1.95 0.00 0.00 55.36 52.54 3dm8 s GLN 110 Cb -0.09 -1.43 -0.03 0.00 -0.22 0.00 0.00 33.01 31.25 3dm8 s GLN 110 CO 0.02 0.36 -0.11 -0.06 -0.25 0.00 0.00 175.29 175.25 3dm8 s PHE 111 N -0.83 1.08 -0.11 0.91 0.40 0.09 -1.17 117.98 118.35 3dm8 s PHE 111 Ca 0.07 -0.57 -0.05 0.00 -0.60 0.00 0.00 56.93 55.78 3dm8 s PHE 111 Cb -0.09 -0.60 0.05 0.00 0.51 0.00 0.00 43.02 42.90 3dm8 s PHE 111 CO 0.02 0.02 0.23 -0.65 0.70 0.00 0.00 175.22 175.53 3dm8 s GLN 112 N -2.33 0.15 -1.66 0.44 1.11 0.05 -4.78 119.66 112.65 3dm8 s GLN 112 Ca 0.02 0.60 -0.01 0.00 0.01 0.00 0.00 55.36 55.97 3dm8 s GLN 112 Cb -0.06 -0.12 0.00 0.00 -1.01 0.00 0.00 33.01 31.83 3dm8 s GLN 112 CO 0.01 -0.23 0.15 0.09 0.01 0.00 0.00 175.29 175.32 3dm8 n ASN 113 N 4.80 -5.73 0.00 5.90 3.02 -1.26 -0.94 115.26 121.06 3dm8 n ASN 113 Ca -0.15 -0.07 0.00 0.00 -0.03 0.00 0.00 54.58 54.33 3dm8 n ASN 113 Cb 0.51 -4.74 0.00 0.00 -0.61 0.00 0.00 39.78 34.94 3dm8 n ASN 113 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3dm8 n GLY 114 N -1.11 0.61 3.53 7.41 0.00 -1.26 -5.02 105.19 109.34 3dm8 n GLY 114 Ca -0.20 -0.02 -0.31 0.00 0.00 0.00 0.00 46.02 45.49 3dm8 n GLY 114 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3dm8 s ARG 115 N -0.24 2.23 -0.21 1.61 0.52 -0.11 -4.87 118.95 117.88 3dm8 s ARG 115 Ca 0.00 -0.91 -0.29 0.00 -0.52 0.00 0.00 55.73 54.00 3dm8 s ARG 115 Cb 0.00 -2.31 -0.01 0.00 0.52 0.00 0.00 34.95 33.14 3dm8 s ARG 115 CO 0.00 0.55 1.35 -1.17 0.02 0.00 0.00 175.30 176.05 3dm8 s LEU 116 N -1.62 4.06 -0.03 2.53 2.96 0.48 -0.77 118.68 126.28 3dm8 s LEU 116 Ca 0.17 1.57 0.10 0.00 -0.22 0.00 0.00 54.13 55.76 3dm8 s LEU 116 Cb -0.11 -3.54 -0.16 0.00 0.50 0.00 0.00 46.19 42.89 3dm8 s LEU 116 CO 0.08 -0.94 0.20 0.35 -1.32 0.00 0.00 176.35 174.72 3dm8 n THR 117 N 5.78 0.14 -3.71 3.68 -2.24 -0.31 -1.21 114.28 116.41 3dm8 n THR 117 Ca 0.15 -0.28 -0.11 0.00 -2.27 0.00 0.00 64.05 61.54 3dm8 n THR 117 Cb 0.45 0.05 -0.11 0.00 -2.10 0.00 0.00 70.33 68.62 3dm8 n THR 117 CO 0.00 0.00 0.00 0.21 -0.57 0.00 0.00 175.07 174.71 3dm8 s ASN 118 N -3.45 -0.43 -0.01 3.42 3.84 -1.12 -0.97 114.94 116.22 3dm8 s ASN 118 Ca -0.04 0.77 0.01 0.00 0.21 0.00 0.00 52.86 53.81 3dm8 s ASN 118 Cb 0.06 0.66 0.01 0.00 -0.55 0.00 0.00 41.25 41.43 3dm8 s ASN 118 CO 0.44 -0.18 -0.02 -0.22 -2.79 0.00 0.00 177.10 174.33 3dm8 s LEU 119 N 1.27 1.69 -0.05 3.21 0.20 -0.70 -0.86 118.68 123.44 3dm8 s LEU 119 Ca -0.09 -0.04 0.00 0.00 0.69 0.00 0.00 54.13 54.69 3dm8 s LEU 119 Cb -0.09 -0.18 0.02 0.00 -0.43 0.00 0.00 46.19 45.52 3dm8 s LEU 119 CO -0.11 -0.01 -0.03 -0.13 -0.29 0.00 0.00 176.35 175.78 3dm8 s ARG 120 N 0.34 0.68 -0.07 1.98 1.81 -0.35 -0.79 118.95 122.53 3dm8 s ARG 120 Ca -0.03 -0.03 0.02 0.00 -1.72 0.00 0.00 55.73 53.97 3dm8 s ARG 120 Cb -0.06 -0.79 0.01 0.00 -0.45 0.00 0.00 34.95 33.67 3dm8 s ARG 120 CO -0.01 -0.13 -0.14 1.41 -0.68 0.00 0.00 175.30 175.75 3dm8 s MET 121 N 1.13 1.97 -0.12 3.54 -2.45 -0.38 -0.86 119.30 122.13 3dm8 s MET 121 Ca -0.08 -0.50 0.00 0.00 -1.25 0.00 0.00 55.69 53.86 3dm8 s MET 121 Cb -0.14 -1.60 -0.02 0.00 1.25 0.00 0.00 34.83 34.33 3dm8 s MET 121 CO -0.01 0.04 -0.13 0.08 1.05 0.00 0.00 175.02 176.05 3dm8 s VAL 122 N 0.65 3.11 0.20 10.11 1.01 -0.37 -1.27 120.40 133.84 3dm8 s VAL 122 Ca -0.15 -0.65 0.00 0.00 0.00 0.00 0.00 61.98 61.18 3dm8 s VAL 122 Cb -0.16 -2.29 -0.05 0.00 0.00 0.00 0.00 36.38 33.88 3dm8 s VAL 122 CO 0.04 0.54 0.08 -1.48 0.00 0.00 0.00 175.10 174.27 3dm8 s LEU 123 N 0.13 1.65 -1.14 3.92 2.34 -1.26 -0.29 118.68 124.04 3dm8 s LEU 123 Ca -0.06 -1.31 -0.21 0.00 0.06 0.00 0.00 54.13 52.61 3dm8 s LEU 123 Cb -0.15 0.14 0.03 0.00 -0.56 0.00 0.00 46.19 45.65 3dm8 s LEU 123 CO 0.05 -0.72 1.69 -0.62 -1.06 0.00 0.00 176.35 175.68 3dm8 s ASP 124 N -3.20 6.28 0.22 1.48 -1.08 -0.98 -4.78 116.67 114.61 3dm8 s ASP 124 Ca 0.33 -1.79 0.05 0.00 -0.52 0.00 0.00 52.55 50.62 3dm8 s ASP 124 Cb 0.07 -2.58 0.17 0.00 -1.46 0.00 0.00 42.92 39.13 3dm8 s ASP 124 CO 0.09 -1.73 1.50 0.71 0.52 0.00 0.00 175.17 176.26 3dm8 h THR 125 N 6.28 1.45 -0.21 1.71 1.35 -1.92 -1.60 112.91 119.98 3dm8 h THR 125 Ca 0.29 -2.29 -0.05 0.00 -0.55 0.00 0.00 66.41 63.81 3dm8 h THR 125 Cb 0.94 2.22 -0.01 0.00 -1.73 0.00 0.00 68.15 69.58 3dm8 h THR 125 CO 1.39 0.67 -0.08 0.15 -0.25 0.00 0.00 175.52 177.39 3dm8 h PHE 126 N 0.10 0.48 -0.70 4.73 3.57 -1.99 -0.94 116.94 122.19 3dm8 h PHE 126 Ca -0.02 -0.11 -0.03 0.00 3.53 0.00 0.00 57.97 61.34 3dm8 h PHE 126 Cb 1.26 -0.11 -0.03 0.00 2.79 0.00 0.00 35.95 39.86 3dm8 h PHE 126 CO 0.02 0.70 0.33 0.22 -2.23 0.00 0.00 178.31 177.35 3dm8 h ASP 127 N 0.13 0.90 -0.14 0.41 -0.00 -1.95 0.43 116.42 116.20 3dm8 h ASP 127 Ca 0.05 -0.10 -0.01 0.00 -0.00 0.00 0.00 57.03 56.97 3dm8 h ASP 127 Cb 0.56 -0.23 -0.01 0.00 -0.00 0.00 0.00 39.33 39.65 3dm8 h ASP 127 CO 0.03 0.76 0.05 0.25 -0.00 0.00 0.00 179.24 180.33 3dm8 h LEU 128 N 0.99 0.20 -0.55 2.28 5.85 -1.09 -0.94 115.31 122.04 3dm8 h LEU 128 Ca 0.24 -0.19 -0.06 0.00 0.84 0.00 0.00 57.88 58.71 3dm8 h LEU 128 Cb 0.10 -0.05 -0.02 0.00 0.37 0.00 0.00 40.66 41.06 3dm8 h LEU 128 CO -0.03 0.33 0.11 0.58 -0.34 0.00 0.00 178.44 179.09 3dm8 h VAL 129 N 0.05 1.25 -0.56 1.05 2.07 -0.69 -0.65 116.25 118.78 3dm8 h VAL 129 Ca 0.04 -0.93 0.00 0.00 0.82 0.00 0.00 66.70 66.64 3dm8 h VAL 129 Cb 0.20 0.79 -0.03 0.00 -1.52 0.00 0.00 31.29 30.74 3dm8 h VAL 129 CO -0.00 0.34 0.35 -0.33 0.02 0.00 0.00 177.57 177.95 3dm8 h GLU 130 N 0.79 0.74 -0.52 1.57 5.08 -0.72 -1.36 114.58 120.15 3dm8 h GLU 130 Ca 0.17 -0.06 -0.09 0.00 -1.00 0.00 0.00 59.36 58.39 3dm8 h GLU 130 Cb 0.38 -0.16 -0.02 0.00 0.50 0.00 0.00 28.75 29.45 3dm8 h GLU 130 CO 0.01 0.52 -0.02 1.96 -1.00 0.00 0.00 179.01 180.47 3dm8 h GLN 131 N 0.75 0.91 -0.23 2.33 4.20 -0.80 0.18 115.11 122.45 3dm8 h GLN 131 Ca 0.20 -0.27 -0.12 0.00 0.06 0.00 0.00 58.65 58.51 3dm8 h GLN 131 Cb -0.05 -0.09 -0.01 0.00 0.30 0.00 0.00 27.48 27.63 3dm8 h GLN 131 CO -0.04 0.91 -0.38 0.00 -0.67 0.00 0.00 178.83 178.66 3dm8 h ALA 132 N 1.13 0.92 0.02 3.87 0.00 -0.78 -3.16 119.26 121.26 3dm8 h ALA 132 Ca 0.15 -0.42 -0.28 0.00 0.00 0.00 0.00 54.91 54.36 3dm8 h ALA 132 Cb 0.53 -0.11 -0.04 0.00 0.00 0.00 0.00 17.79 18.17 3dm8 h ALA 132 CO 0.03 0.63 -1.54 -0.07 0.00 0.00 0.00 179.25 178.29 3dm8 h LEU 133 N 0.43 0.07 0.00 0.00 3.38 -1.11 -3.47 115.31 114.60 3dm8 h LEU 133 Ca 0.04 -0.11 0.00 0.00 0.09 0.00 0.00 57.88 57.90 3dm8 h LEU 133 Cb 0.85 -0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.58 3dm8 h LEU 133 CO 0.07 1.10 0.00 0.61 0.09 0.00 0.00 178.44 180.31 3dm8 n GLY 134 N 1.54 0.52 0.00 0.83 0.00 0.62 -5.10 105.19 103.60 3dm8 n GLY 134 Ca -0.14 -0.23 0.00 0.00 0.00 0.00 0.00 46.02 45.66 3dm8 n GLY 134 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86