#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1d0i s ARG 2 N 0.00 2.31 0.65 -0.52 0.52 -1.26 -5.13 118.95 115.52 1d0i s ARG 2 Ca 0.00 -0.83 -0.08 0.00 -0.52 0.00 0.00 55.73 54.30 1d0i s ARG 2 Cb 0.00 -2.31 0.02 0.00 0.52 0.00 0.00 34.95 33.18 1d0i s ARG 2 CO 0.00 0.58 0.99 -1.54 0.02 0.00 0.00 175.30 175.35 1d0i s SER 3 N -1.15 5.44 0.42 0.23 1.04 -1.26 -4.76 113.70 113.66 1d0i s SER 3 Ca 0.14 0.85 0.09 0.00 0.48 0.00 0.00 55.95 57.51 1d0i s SER 3 Cb -0.11 -1.73 0.91 0.00 0.10 0.00 0.00 66.02 65.20 1d0i s SER 3 CO 0.04 -1.24 2.03 -0.07 0.98 0.00 0.00 173.24 174.98 1d0i h LEU 4 N -0.41 0.44 -1.00 2.42 4.07 -1.91 -2.61 115.31 116.31 1d0i h LEU 4 Ca -0.45 -0.00 -0.03 0.00 0.08 0.00 0.00 57.88 57.48 1d0i h LEU 4 Cb 1.26 -0.10 -0.04 0.00 1.08 0.00 0.00 40.66 42.86 1d0i h LEU 4 CO 0.62 0.30 0.37 0.00 -1.08 0.00 0.00 178.44 178.65 1d0i h ALA 5 N 1.73 1.22 0.00 1.53 0.00 -1.91 -3.26 119.26 118.57 1d0i h ALA 5 Ca 0.19 -0.15 0.00 0.00 0.00 0.00 0.00 54.91 54.96 1d0i h ALA 5 Cb 0.13 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.62 1d0i h ALA 5 CO -0.05 0.60 -0.33 -0.91 0.00 0.00 0.00 179.25 178.56 1d0i h ASN 6 N 1.08 0.00 -4.79 0.00 -0.26 -1.85 -3.48 115.58 106.28 1d0i h ASN 6 Ca 0.26 -0.04 -0.00 0.00 -0.56 0.00 0.00 56.30 55.96 1d0i h ASN 6 Cb 0.10 0.00 -0.18 0.00 -1.06 0.00 0.00 38.32 37.19 1d0i h ASN 6 CO -0.03 0.02 0.30 0.00 -1.06 0.00 0.00 177.43 176.66 1d0i s ALA 7 N -3.21 -1.77 0.68 -0.83 0.00 -1.18 -5.00 121.76 110.46 1d0i s ALA 7 Ca 0.06 1.13 -0.12 0.00 0.00 0.00 0.00 51.96 53.03 1d0i s ALA 7 Cb 0.09 0.14 0.00 0.00 0.00 0.00 0.00 23.12 23.35 1d0i s ALA 7 CO 0.69 -0.50 1.06 -1.25 0.00 0.00 0.00 175.76 175.76 1d0i s PRO 8 N -2.04 2.96 -0.12 0.00 0.04 -1.26 -4.21 135.00 130.37 1d0i s PRO 8 Ca -0.04 1.05 -0.28 0.00 0.04 0.00 0.00 61.00 61.77 1d0i s PRO 8 Cb -0.00 -1.99 -0.01 0.00 0.04 0.00 0.00 34.50 32.53 1d0i s PRO 8 CO 0.00 -1.08 0.94 0.42 0.04 0.00 0.00 177.00 177.32 1d0i s ILE 9 N -2.87 4.82 -0.09 0.56 1.01 -0.24 -1.23 121.20 123.17 1d0i s ILE 9 Ca 0.60 1.89 -0.30 0.00 0.00 0.00 0.00 60.65 62.85 1d0i s ILE 9 Cb -0.15 -4.25 -0.02 0.00 0.01 0.00 0.00 42.46 38.05 1d0i s ILE 9 CO 0.50 0.02 1.11 -0.32 0.00 0.00 0.00 174.94 176.25 1d0i s MET 10 N 2.02 4.37 -0.34 2.79 -2.45 -0.11 -1.15 119.30 124.42 1d0i s MET 10 Ca 0.45 1.54 -0.06 0.00 -1.25 0.00 0.00 55.69 56.37 1d0i s MET 10 Cb -0.18 -3.56 0.05 0.00 1.25 0.00 0.00 34.83 32.39 1d0i s MET 10 CO 0.16 -0.41 0.11 0.42 1.05 0.00 0.00 175.02 176.35 1d0i s ILE 11 N 2.22 3.66 -0.18 10.11 -1.09 -0.27 -0.84 121.20 134.80 1d0i s ILE 11 Ca 0.52 -1.25 -0.05 0.00 -2.23 0.00 0.00 60.65 57.64 1d0i s ILE 11 Cb -0.21 -3.12 -0.03 0.00 -1.58 0.00 0.00 42.46 37.52 1d0i s ILE 11 CO 0.19 -0.22 0.00 -0.76 -1.23 0.00 0.00 174.94 172.92 1d0i s LEU 12 N 1.36 3.39 -0.14 2.97 1.43 0.73 -0.94 118.68 127.48 1d0i s LEU 12 Ca -0.01 -0.11 0.02 0.00 -1.03 0.00 0.00 54.13 53.00 1d0i s LEU 12 Cb -0.20 -1.84 0.01 0.00 0.03 0.00 0.00 46.19 44.18 1d0i s LEU 12 CO 0.02 0.12 -0.21 0.20 0.23 0.00 0.00 176.35 176.71 1d0i s ASN 13 N 0.64 3.22 1.00 2.29 0.01 -0.29 -0.77 114.94 121.05 1d0i s ASN 13 Ca -0.00 -0.57 -0.00 0.00 -0.71 0.00 0.00 52.86 51.58 1d0i s ASN 13 Cb -0.14 -1.46 0.00 0.00 0.41 0.00 0.00 41.25 40.06 1d0i s ASN 13 CO 0.02 0.09 0.01 0.61 -1.51 0.00 0.00 177.10 176.33 1d0i n GLY 14 N 3.98 -1.76 3.75 0.66 0.00 0.26 -1.14 105.19 110.94 1d0i n GLY 14 Ca -0.20 -1.57 -0.38 0.00 0.00 0.00 0.00 46.02 43.88 1d0i n GLY 14 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1d0i s PRO 15 N -3.03 3.26 0.00 1.61 0.04 -1.08 -2.81 135.00 132.99 1d0i s PRO 15 Ca 0.01 2.09 0.00 0.00 0.04 0.00 0.00 61.00 63.14 1d0i s PRO 15 Cb -0.00 -2.26 0.00 0.00 0.04 0.00 0.00 34.50 32.28 1d0i s PRO 15 CO 0.01 -1.05 0.00 0.09 0.04 0.00 0.00 177.00 176.09 1d0i n ASN 16 N -0.97 0.00 0.15 6.66 3.02 -1.26 -4.58 115.26 118.28 1d0i n ASN 16 Ca 0.10 0.00 0.12 0.00 -0.03 0.00 0.00 54.58 54.77 1d0i n ASN 16 Cb 0.46 -0.29 0.54 0.00 -0.61 0.00 0.00 39.78 39.87 1d0i n ASN 16 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 1d0i n LEU 17 N 0.00 0.68 0.29 3.41 4.77 -1.12 -1.83 117.00 123.20 1d0i n LEU 17 Ca 0.00 0.71 0.17 0.00 -0.03 0.00 0.00 56.01 56.85 1d0i n LEU 17 Cb 0.00 -0.66 0.89 0.00 -2.33 0.00 0.00 43.42 41.32 1d0i n LEU 17 CO 0.00 -0.70 1.06 -0.55 -1.33 0.00 0.00 177.39 175.87 1d0i h ASN 18 N 0.00 0.00 -0.56 -1.43 -1.07 -1.88 -1.80 115.58 108.85 1d0i h ASN 18 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 56.30 56.37 1d0i h ASN 18 Cb 0.26 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 36.51 1d0i h ASN 18 CO 0.00 0.05 0.00 0.18 0.07 0.00 0.00 177.43 177.73 1d0i n LEU 19 N -3.43 3.64 -4.66 6.14 4.77 -0.76 -4.72 117.00 117.97 1d0i n LEU 19 Ca -0.02 -1.83 -0.45 0.00 -0.03 0.00 0.00 56.01 53.68 1d0i n LEU 19 Cb 0.18 -0.47 -0.03 0.00 -2.33 0.00 0.00 43.42 40.77 1d0i n LEU 19 CO 0.26 0.72 0.97 -0.11 -1.33 0.00 0.00 177.39 177.91 1d0i n LEU 20 N 1.02 2.88 0.00 2.23 7.94 -0.68 -1.48 117.00 128.91 1d0i n LEU 20 Ca 0.20 1.14 0.00 0.00 -1.11 0.00 0.00 56.01 56.25 1d0i n LEU 20 Cb 0.65 -1.40 0.00 0.00 0.53 0.00 0.00 43.42 43.20 1d0i n LEU 20 CO 0.17 -0.61 0.00 0.61 -1.11 0.00 0.00 177.39 176.46 1d0i n GLY 21 N 2.13 2.87 0.10 -3.96 0.00 -1.13 -4.08 105.19 101.12 1d0i n GLY 21 Ca 0.12 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.25 1d0i n GLY 21 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1d0i n GLN 22 N -0.09 0.61 -4.42 1.61 6.02 -0.55 -4.78 117.38 115.78 1d0i n GLN 22 Ca 0.00 0.09 -0.21 0.00 -0.01 0.00 0.00 57.00 56.87 1d0i n GLN 22 Cb 0.00 -1.80 -0.10 0.00 1.02 0.00 0.00 30.24 29.36 1d0i n GLN 22 CO 0.00 0.00 0.00 -0.98 -1.01 0.00 0.00 177.06 175.07 1d0i s ARG 23 N -3.36 1.53 0.00 -1.09 1.04 -1.26 -4.93 118.95 110.88 1d0i s ARG 23 Ca -0.01 -1.75 0.00 0.00 -1.04 0.00 0.00 55.73 52.93 1d0i s ARG 23 Cb 0.10 -1.26 0.00 0.00 -2.04 0.00 0.00 34.95 31.74 1d0i s ARG 23 CO 0.80 0.12 0.00 0.00 -0.04 0.00 0.00 175.30 176.18 1d0i n GLN 24 N -0.56 0.00 0.24 3.89 0.00 -1.26 -4.62 117.38 115.07 1d0i n GLN 24 Ca -0.06 0.00 0.16 0.00 0.00 0.00 0.00 57.00 57.10 1d0i n GLN 24 Cb 0.62 0.00 0.67 0.00 0.00 0.00 0.00 30.24 31.53 1d0i n GLN 24 CO 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 177.06 176.06 1d0i h PRO 25 N 0.77 0.00 -0.43 2.61 0.13 -1.92 0.17 132.00 133.33 1d0i h PRO 25 Ca 0.00 0.00 -0.09 0.00 -0.87 0.00 0.00 66.00 65.04 1d0i h PRO 25 Cb 0.00 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 31.11 1d0i h PRO 25 CO 0.00 0.00 -0.11 0.93 -0.23 0.00 0.00 178.00 178.59 1d0i h GLU 26 N 0.00 0.78 0.00 0.86 3.07 -1.87 -0.97 114.58 116.45 1d0i h GLU 26 Ca 0.00 -0.26 -0.02 0.00 -0.50 0.00 0.00 59.36 58.58 1d0i h GLU 26 Cb 0.43 -0.07 -0.00 0.00 -0.84 0.00 0.00 28.75 28.27 1d0i h GLU 26 CO 0.00 0.86 -0.46 0.82 -1.40 0.00 0.00 179.01 178.83 1d0i h ILE 27 N 0.71 0.15 0.00 3.13 2.04 -1.80 -3.43 117.51 118.31 1d0i h ILE 27 Ca 0.12 -1.16 0.00 0.00 1.00 0.00 0.00 64.86 64.82 1d0i h ILE 27 Cb 0.59 0.34 0.00 0.00 -0.74 0.00 0.00 36.82 37.00 1d0i h ILE 27 CO 0.04 0.05 -0.67 -1.22 0.00 0.00 0.00 178.15 176.34 1d0i n TYR 28 N -4.63 0.01 -1.14 1.37 4.01 0.56 -4.56 117.16 112.78 1d0i n TYR 28 Ca -0.08 0.00 0.00 0.00 -0.16 0.00 0.00 57.90 57.66 1d0i n TYR 28 Cb 0.26 -0.18 0.00 0.00 -0.31 0.00 0.00 39.34 39.10 1d0i n TYR 28 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 1d0i n GLY 29 N 1.49 -1.80 0.03 2.72 0.00 -0.37 -4.70 105.19 102.57 1d0i n GLY 29 Ca 0.05 -1.88 0.00 0.00 0.00 0.00 0.00 46.02 44.19 1d0i n GLY 29 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1d0i n SER 30 N 0.28 0.82 -4.76 1.61 3.41 -1.26 -4.26 113.62 109.45 1d0i n SER 30 Ca 0.00 -0.91 -0.39 0.00 -0.26 0.00 0.00 58.87 57.31 1d0i n SER 30 Cb 0.00 0.24 -0.05 0.00 -0.26 0.00 0.00 64.21 64.15 1d0i n SER 30 CO 0.00 0.00 0.00 -1.81 -0.16 0.00 0.00 175.04 173.07 1d0i s ASP 31 N -0.31 7.21 0.73 4.04 1.01 -1.26 -4.68 116.67 123.41 1d0i s ASP 31 Ca 0.01 2.14 -0.06 0.00 0.71 0.00 0.00 52.55 55.34 1d0i s ASP 31 Cb 0.01 -2.61 0.09 0.00 1.01 0.00 0.00 42.92 41.42 1d0i s ASP 31 CO 0.02 -0.18 1.04 0.42 0.21 0.00 0.00 175.17 176.68 1d0i s THR 32 N -1.31 2.24 0.31 -1.27 -4.23 -1.26 -2.86 115.64 107.26 1d0i s THR 32 Ca 0.47 -0.33 0.07 0.00 -1.18 0.00 0.00 61.69 60.73 1d0i s THR 32 Cb -0.28 -2.91 0.06 0.00 1.34 0.00 0.00 72.50 70.71 1d0i s THR 32 CO 0.35 0.00 1.75 0.25 -0.54 0.00 0.00 174.62 176.43 1d0i h LEU 33 N -0.69 0.25 -0.85 4.79 5.85 -1.81 -1.23 115.31 121.63 1d0i h LEU 33 Ca -0.43 -0.09 -0.02 0.00 0.84 0.00 0.00 57.88 58.18 1d0i h LEU 33 Cb 1.29 -0.07 -0.04 0.00 0.37 0.00 0.00 40.66 42.21 1d0i h LEU 33 CO 0.52 0.59 0.46 0.00 -0.34 0.00 0.00 178.44 179.67 1d0i h ALA 34 N 1.43 1.08 -0.67 1.25 0.00 -1.94 -0.34 119.26 120.08 1d0i h ALA 34 Ca 0.03 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.79 1d0i h ALA 34 Cb 0.72 -0.34 -0.03 0.00 0.00 0.00 0.00 17.79 18.14 1d0i h ALA 34 CO 0.05 0.60 0.36 -0.44 0.00 0.00 0.00 179.25 179.82 1d0i h ASP 35 N 1.18 0.85 -0.82 0.00 3.32 -1.71 -1.08 116.42 118.16 1d0i h ASP 35 Ca 0.30 -0.10 -0.02 0.00 0.02 0.00 0.00 57.03 57.22 1d0i h ASP 35 Cb 0.04 -0.22 -0.04 0.00 0.22 0.00 0.00 39.33 39.33 1d0i h ASP 35 CO -0.05 0.71 0.42 0.58 -1.72 0.00 0.00 179.24 179.18 1d0i h VAL 36 N 0.92 1.25 -0.80 -1.35 2.07 -0.40 -1.87 116.25 116.07 1d0i h VAL 36 Ca 0.23 -0.65 -0.05 0.00 0.82 0.00 0.00 66.70 67.05 1d0i h VAL 36 Cb 0.06 0.18 -0.04 0.00 -1.52 0.00 0.00 31.29 29.98 1d0i h VAL 36 CO -0.04 0.29 0.32 -0.08 0.02 0.00 0.00 177.57 178.08 1d0i h GLU 37 N 1.14 1.20 -0.45 1.57 4.81 -0.63 -0.69 114.58 121.52 1d0i h GLU 37 Ca 0.28 -0.22 -0.08 0.00 -0.13 0.00 0.00 59.36 59.22 1d0i h GLU 37 Cb 0.07 -0.19 -0.02 0.00 0.63 0.00 0.00 28.75 29.24 1d0i h GLU 37 CO -0.04 0.97 -0.04 0.00 -0.73 0.00 0.00 179.01 179.16 1d0i h ALA 38 N 1.17 1.07 -0.65 2.92 0.00 -0.77 -0.48 119.26 122.53 1d0i h ALA 38 Ca 0.27 -0.28 -0.06 0.00 0.00 0.00 0.00 54.91 54.83 1d0i h ALA 38 Cb 0.22 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 17.80 1d0i h ALA 38 CO -0.02 0.58 0.17 -0.07 0.00 0.00 0.00 179.25 179.90 1d0i h LEU 39 N 0.71 0.98 -0.46 0.00 3.38 -0.98 -2.35 115.31 116.60 1d0i h LEU 39 Ca 0.13 -0.23 -0.15 0.00 0.09 0.00 0.00 57.88 57.73 1d0i h LEU 39 Cb 0.50 -0.26 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 1d0i h LEU 39 CO 0.03 0.95 -0.32 0.00 0.09 0.00 0.00 178.44 179.18 1d0i h VAL 41 N 0.78 0.60 -0.42 0.00 2.07 -0.86 -0.87 116.25 117.55 1d0i h VAL 41 Ca 0.08 0.00 -0.08 0.00 0.82 0.00 0.00 66.70 67.52 1d0i h VAL 41 Cb 0.91 0.60 -0.01 0.00 -1.52 0.00 0.00 31.29 31.26 1d0i h VAL 41 CO 0.08 0.00 -0.05 0.11 0.02 0.00 0.00 177.57 177.73 1d0i h LYS 42 N -0.06 0.78 -0.89 1.57 1.57 -1.38 -0.15 116.57 118.00 1d0i h LYS 42 Ca 0.16 -0.27 -0.02 0.00 -1.87 0.00 0.00 60.65 58.64 1d0i h LYS 42 Cb 0.30 -0.06 -0.04 0.00 0.08 0.00 0.00 32.23 32.51 1d0i h LYS 42 CO -0.35 0.88 0.47 0.00 -0.57 0.00 0.00 179.45 179.87 1d0i h ALA 43 N 0.87 1.14 -0.33 3.86 0.00 -0.74 -1.81 119.26 122.26 1d0i h ALA 43 Ca 0.11 -0.14 -0.14 0.00 0.00 0.00 0.00 54.91 54.74 1d0i h ALA 43 Cb 0.56 -0.35 -0.00 0.00 0.00 0.00 0.00 17.79 17.99 1d0i h ALA 43 CO 0.03 0.67 -0.36 0.00 0.00 0.00 0.00 179.25 179.59 1d0i h ALA 44 N 1.26 0.48 -0.22 0.00 0.00 -1.06 -3.16 119.26 116.55 1d0i h ALA 44 Ca 0.31 -0.44 -0.00 0.00 0.00 0.00 0.00 54.91 54.78 1d0i h ALA 44 Cb 0.06 -0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.74 1d0i h ALA 44 CO -0.05 0.56 0.13 0.00 0.00 0.00 0.00 179.25 179.89 1d0i h ALA 45 N 0.73 1.82 -0.20 0.00 0.00 -0.57 0.99 119.26 122.03 1d0i h ALA 45 Ca 0.05 -0.03 0.06 0.00 0.00 0.00 0.00 54.91 54.99 1d0i h ALA 45 Cb 0.94 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.64 1d0i h ALA 45 CO 0.09 0.16 0.20 0.00 0.00 0.00 0.00 179.25 179.69 1d0i h ALA 46 N 1.85 1.91 -0.49 0.00 0.00 -1.30 0.17 119.26 121.38 1d0i h ALA 46 Ca 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1d0i h ALA 46 Cb -0.01 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1d0i h ALA 46 CO -0.02 -0.30 0.00 0.72 0.00 0.00 0.00 179.25 179.65 1d0i n HIS 47 N -3.96 0.65 -0.92 0.00 8.25 0.16 -4.96 115.22 114.44 1d0i n HIS 47 Ca 0.02 -0.44 0.00 0.00 -0.26 0.00 0.00 57.72 57.04 1d0i n HIS 47 Cb 0.33 -0.01 0.00 0.00 1.12 0.00 0.00 29.99 31.43 1d0i n HIS 47 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1d0i n GLY 48 N 1.12 0.63 3.24 -1.41 0.00 0.58 -4.90 105.19 104.45 1d0i n GLY 48 Ca 0.18 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 46.01 1d0i n GLY 48 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1d0i n GLY 49 N -2.72 2.28 3.27 -0.02 0.00 -0.15 -4.55 105.19 103.30 1d0i n GLY 49 Ca 0.00 -2.24 -0.14 0.00 0.00 0.00 0.00 46.02 43.64 1d0i n GLY 49 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1d0i s THR 50 N -2.12 0.61 0.26 2.61 -4.23 -1.26 -2.94 115.64 108.58 1d0i s THR 50 Ca 0.41 -1.99 0.07 0.00 -1.18 0.00 0.00 61.69 59.01 1d0i s THR 50 Cb -0.03 -2.32 -0.05 0.00 1.34 0.00 0.00 72.50 71.43 1d0i s THR 50 CO 0.26 -0.29 -0.09 0.68 -0.54 0.00 0.00 174.62 174.65 1d0i s VAL 51 N -3.71 1.75 -0.37 2.29 -7.23 -1.26 -1.08 120.40 110.79 1d0i s VAL 51 Ca 0.30 -2.17 0.01 0.00 -1.81 0.00 0.00 61.98 58.30 1d0i s VAL 51 Cb 0.07 -2.35 0.12 0.00 0.56 0.00 0.00 36.38 34.77 1d0i s VAL 51 CO 0.08 -0.37 0.16 -0.62 -0.31 0.00 0.00 175.10 174.03 1d0i s ASP 52 N -3.43 3.90 -0.25 4.85 -1.08 -0.30 -4.83 116.67 115.54 1d0i s ASP 52 Ca 0.28 -2.11 -0.11 0.00 -0.52 0.00 0.00 52.55 50.09 1d0i s ASP 52 Cb 0.02 -0.98 -0.05 0.00 -1.46 0.00 0.00 42.92 40.45 1d0i s ASP 52 CO 0.11 -0.35 0.21 0.12 0.52 0.00 0.00 175.17 175.78 1d0i s PHE 53 N 1.02 3.29 0.06 -5.34 2.19 -1.26 -1.12 117.98 116.82 1d0i s PHE 53 Ca 0.13 0.25 0.02 0.00 0.33 0.00 0.00 56.93 57.66 1d0i s PHE 53 Cb -0.21 -2.34 -0.03 0.00 -1.31 0.00 0.00 43.02 39.13 1d0i s PHE 53 CO -0.12 -0.01 -0.06 1.03 1.83 0.00 0.00 175.22 177.88 1d0i s ARG 54 N 1.31 0.60 -0.01 10.12 0.52 -0.12 -4.98 118.95 126.40 1d0i s ARG 54 Ca 0.09 -0.95 -0.03 0.00 -0.52 0.00 0.00 55.73 54.32 1d0i s ARG 54 Cb -0.14 -0.18 -0.00 0.00 0.52 0.00 0.00 34.95 35.15 1d0i s ARG 54 CO 0.07 0.01 0.06 -1.14 0.02 0.00 0.00 175.30 174.31 1d0i s GLN 55 N -2.44 0.24 -0.02 3.54 -0.44 -1.26 -1.13 119.66 118.15 1d0i s GLN 55 Ca -0.03 -0.20 -0.21 0.00 -2.50 0.00 0.00 55.36 52.43 1d0i s GLN 55 Cb -0.04 0.10 0.04 0.00 -1.64 0.00 0.00 33.01 31.47 1d0i s GLN 55 CO -0.02 -0.04 0.45 0.45 0.50 0.00 0.00 175.29 176.62 1d0i s SER 56 N -0.68 -0.36 0.00 6.67 0.15 -0.29 -4.97 113.70 114.22 1d0i s SER 56 Ca -0.08 0.28 0.26 0.00 0.70 0.00 0.00 55.95 57.12 1d0i s SER 56 Cb -0.05 0.41 0.68 0.00 -1.71 0.00 0.00 66.02 65.35 1d0i s SER 56 CO 0.00 -0.54 1.53 0.59 1.20 0.00 0.00 173.24 176.02 1d0i n ASN 57 N 1.02 1.98 -4.53 5.45 3.02 -1.26 -2.63 115.26 118.30 1d0i n ASN 57 Ca -0.20 -1.61 -0.38 0.00 -0.03 0.00 0.00 54.58 52.36 1d0i n ASN 57 Cb 0.57 0.04 -0.11 0.00 -0.61 0.00 0.00 39.78 39.66 1d0i n ASN 57 CO 0.00 0.00 0.00 -1.00 -2.62 0.00 0.00 177.26 173.64 1d0i s HIS 58 N -2.07 3.18 0.21 3.10 3.76 -1.26 -4.74 115.29 117.46 1d0i s HIS 58 Ca 0.32 -0.11 -0.10 0.00 -0.15 0.00 0.00 55.06 55.02 1d0i s HIS 58 Cb 0.20 -2.34 0.18 0.00 1.11 0.00 0.00 32.58 31.74 1d0i s HIS 58 CO 0.35 -0.25 1.85 1.49 -0.85 0.00 0.00 174.74 177.33 1d0i h GLU 59 N 8.33 0.84 -0.71 1.40 4.81 -2.00 -1.65 114.58 125.59 1d0i h GLU 59 Ca -0.36 -0.05 0.00 0.00 -0.13 0.00 0.00 59.36 58.82 1d0i h GLU 59 Cb 1.18 -0.19 -0.04 0.00 0.63 0.00 0.00 28.75 30.34 1d0i h GLU 59 CO 0.57 0.55 0.45 0.78 -0.73 0.00 0.00 179.01 180.63 1d0i h GLY 60 N 0.86 1.02 1.34 1.92 0.00 -1.99 -0.63 103.07 105.59 1d0i h GLY 60 Ca 0.28 -0.40 -0.15 0.00 0.00 0.00 0.00 47.33 47.06 1d0i h GLY 60 CO -0.10 0.39 -0.40 -2.09 0.00 0.00 0.00 176.54 174.33 1d0i h GLU 61 N 0.97 0.72 -0.51 4.80 4.81 -1.81 -0.87 114.58 122.70 1d0i h GLU 61 Ca 0.26 -0.37 -0.01 0.00 -0.13 0.00 0.00 59.36 59.11 1d0i h GLU 61 Cb -0.08 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 29.29 1d0i h GLU 61 CO -0.05 0.99 0.29 -0.07 -0.73 0.00 0.00 179.01 179.44 1d0i h LEU 62 N 0.59 0.62 -0.14 1.64 3.38 -0.83 -0.21 115.31 120.36 1d0i h LEU 62 Ca 0.05 -0.07 0.02 0.00 0.09 0.00 0.00 57.88 57.96 1d0i h LEU 62 Cb 0.95 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.52 1d0i h LEU 62 CO 0.09 0.51 0.03 0.58 0.09 0.00 0.00 178.44 179.74 1d0i h VAL 63 N 0.68 0.95 -0.57 1.22 2.07 -0.91 -0.96 116.25 118.72 1d0i h VAL 63 Ca 0.18 -0.03 0.11 0.00 0.82 0.00 0.00 66.70 67.78 1d0i h VAL 63 Cb 0.02 0.85 -0.09 0.00 -1.52 0.00 0.00 31.29 30.54 1d0i h VAL 63 CO -0.03 0.02 0.02 0.44 0.02 0.00 0.00 177.57 178.04 1d0i h ASP 64 N 0.10 -0.20 0.05 0.57 3.32 -0.89 -1.64 116.42 117.73 1d0i h ASP 64 Ca 0.06 0.13 -0.08 0.00 0.02 0.00 0.00 57.03 57.16 1d0i h ASP 64 Cb 0.05 0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.81 1d0i h ASP 64 CO -0.07 -0.08 -0.25 -0.50 -1.72 0.00 0.00 179.24 176.62 1d0i h TRP 65 N 0.14 0.37 -0.51 4.55 6.55 -0.68 -2.53 115.95 123.84 1d0i h TRP 65 Ca 0.29 -0.07 -0.05 0.00 0.95 0.00 0.00 58.89 60.01 1d0i h TRP 65 Cb 0.46 -0.09 -0.02 0.00 -0.86 0.00 0.00 29.16 28.64 1d0i h TRP 65 CO -0.32 0.56 0.12 0.82 -1.05 0.00 0.00 178.44 178.56 1d0i h ILE 66 N 0.30 1.24 -0.84 1.49 2.04 -0.58 -1.77 117.51 119.39 1d0i h ILE 66 Ca 0.05 -0.87 -0.00 0.00 1.00 0.00 0.00 64.86 65.03 1d0i h ILE 66 Cb 0.61 0.83 -0.04 0.00 -0.74 0.00 0.00 36.82 37.48 1d0i h ILE 66 CO 0.04 0.31 0.51 0.45 0.00 0.00 0.00 178.15 179.46 1d0i h HIS 67 N 0.71 1.09 -0.53 1.37 3.86 -1.01 -2.17 115.15 118.47 1d0i h HIS 67 Ca 0.16 0.00 -0.06 0.00 -1.16 0.00 0.00 60.37 59.31 1d0i h HIS 67 Cb 0.35 -0.36 -0.02 0.00 1.06 0.00 0.00 27.41 28.43 1d0i h HIS 67 CO 0.02 0.73 0.08 1.49 0.86 0.00 0.00 177.93 181.10 1d0i h GLU 68 N 1.15 0.85 -0.57 2.45 4.81 -1.03 -2.71 114.58 119.54 1d0i h GLU 68 Ca 0.30 -0.20 -0.03 0.00 -0.13 0.00 0.00 59.36 59.30 1d0i h GLU 68 Cb -0.05 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.19 1d0i h GLU 68 CO -0.06 0.80 0.23 0.00 -0.73 0.00 0.00 179.01 179.25 1d0i h ALA 69 N 1.28 1.34 -0.91 2.92 0.00 -0.71 -0.91 119.26 122.27 1d0i h ALA 69 Ca 0.17 -0.15 0.16 0.00 0.00 0.00 0.00 54.91 55.09 1d0i h ALA 69 Cb 0.37 -0.23 -0.07 0.00 0.00 0.00 0.00 17.79 17.86 1d0i h ALA 69 CO 0.01 0.49 0.58 0.00 0.00 0.00 0.00 179.25 180.34 1d0i h ARG 70 N 0.81 0.62 0.00 0.00 3.08 -1.12 -1.71 114.38 116.06 1d0i h ARG 70 Ca 0.19 -0.04 -0.04 0.00 0.07 0.00 0.00 59.98 60.16 1d0i h ARG 70 Cb 0.15 -0.14 -0.01 0.00 0.08 0.00 0.00 29.97 30.05 1d0i h ARG 70 CO -0.02 0.41 -2.04 1.28 -1.07 0.00 0.00 179.97 178.53 1d0i n LEU 71 N -4.57 0.00 -0.00 3.04 4.77 -0.57 -4.74 117.00 114.92 1d0i n LEU 71 Ca 0.18 0.00 0.02 0.00 -0.03 0.00 0.00 56.01 56.18 1d0i n LEU 71 Cb 0.53 0.06 -0.02 0.00 -2.33 0.00 0.00 43.42 41.66 1d0i n LEU 71 CO 0.29 0.06 -0.09 0.59 -1.33 0.00 0.00 177.39 176.91 1d0i n ASN 72 N -2.32 0.76 -4.34 -1.43 3.02 -0.45 -5.08 115.26 105.43 1d0i n ASN 72 Ca -0.07 -0.50 -0.19 0.00 -0.03 0.00 0.00 54.58 53.79 1d0i n ASN 72 Cb 0.64 1.03 -0.10 0.00 -0.61 0.00 0.00 39.78 40.73 1d0i n ASN 72 CO 0.00 0.00 0.00 -1.00 -2.62 0.00 0.00 177.26 173.64 1d0i s HIS 73 N -1.48 1.70 -2.61 3.10 3.76 -0.67 -4.39 115.29 114.70 1d0i s HIS 73 Ca 0.01 -0.56 0.26 0.00 -0.15 0.00 0.00 55.06 54.62 1d0i s HIS 73 Cb 0.03 -0.80 0.60 0.00 1.11 0.00 0.00 32.58 33.51 1d0i s HIS 73 CO 0.15 0.34 1.49 0.00 -0.85 0.00 0.00 174.74 175.87 1d0i n GLY 75 N 1.28 -0.11 2.90 0.00 0.00 -1.26 -4.46 105.19 103.54 1d0i n GLY 75 Ca 0.16 -1.11 -0.16 0.00 0.00 0.00 0.00 46.02 44.90 1d0i n GLY 75 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1d0i s ILE 76 N -2.00 0.31 -0.23 -0.61 1.01 -0.31 -0.94 121.20 118.44 1d0i s ILE 76 Ca 0.00 -0.09 -0.05 0.00 0.00 0.00 0.00 60.65 60.50 1d0i s ILE 76 Cb 0.00 -0.32 -0.02 0.00 0.01 0.00 0.00 42.46 42.13 1d0i s ILE 76 CO 0.00 0.13 0.00 -0.69 0.00 0.00 0.00 174.94 174.38 1d0i s VAL 77 N 0.37 3.77 -0.06 2.92 1.01 -0.02 -1.45 120.40 126.95 1d0i s VAL 77 Ca -0.04 -0.36 0.04 0.00 0.00 0.00 0.00 61.98 61.62 1d0i s VAL 77 Cb -0.07 -2.73 0.00 0.00 0.00 0.00 0.00 36.38 33.58 1d0i s VAL 77 CO -0.01 0.39 -0.16 -0.51 0.00 0.00 0.00 175.10 174.82 1d0i s ILE 78 N 1.49 1.38 -0.51 2.22 2.07 -0.02 -0.19 121.20 127.63 1d0i s ILE 78 Ca 0.06 -0.66 0.02 0.00 -1.41 0.00 0.00 60.65 58.65 1d0i s ILE 78 Cb -0.15 -1.21 0.13 0.00 0.13 0.00 0.00 42.46 41.37 1d0i s ILE 78 CO -0.00 0.40 0.27 0.21 -1.91 0.00 0.00 174.94 173.91 1d0i s ASN 79 N 0.29 4.68 0.01 4.50 3.84 0.05 -0.34 114.94 127.97 1d0i s ASN 79 Ca -0.09 -2.79 0.12 0.00 0.21 0.00 0.00 52.86 50.31 1d0i s ASN 79 Cb -0.14 -1.71 0.52 0.00 -0.55 0.00 0.00 41.25 39.38 1d0i s ASN 79 CO 0.03 -0.31 1.39 -0.81 -2.79 0.00 0.00 177.10 174.61 1d0i n PRO 80 N 3.47 0.00 0.00 0.43 -0.05 -1.26 -0.58 135.00 137.01 1d0i n PRO 80 Ca 0.05 0.30 0.00 0.00 -0.05 0.00 0.00 63.50 63.80 1d0i n PRO 80 Cb 0.36 -1.51 0.00 0.00 -0.05 0.00 0.00 33.50 32.30 1d0i n PRO 80 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 175.50 175.45 1d0i n ALA 81 N -1.51 0.00 0.01 0.55 0.00 -1.26 -1.76 120.51 116.54 1d0i n ALA 81 Ca 0.03 0.00 0.18 0.00 0.00 0.00 0.00 53.44 53.65 1d0i n ALA 81 Cb 0.14 0.00 0.66 0.00 0.00 0.00 0.00 19.45 20.25 1d0i n ALA 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1d0i h ALA 82 N -0.58 2.39 0.00 0.00 0.00 -1.94 -0.73 119.26 118.40 1d0i h ALA 82 Ca 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1d0i h ALA 82 Cb 0.00 0.02 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1d0i h ALA 82 CO 0.00 -0.53 0.00 0.66 0.00 0.00 0.00 179.25 179.38 1d0i n TYR 83 N -4.41 0.63 -0.36 0.00 4.01 -0.72 -1.93 117.16 114.38 1d0i n TYR 83 Ca 0.09 0.25 0.04 0.00 -0.16 0.00 0.00 57.90 58.11 1d0i n TYR 83 Cb 0.53 -0.90 0.19 0.00 -0.31 0.00 0.00 39.34 38.85 1d0i n TYR 83 CO 0.00 0.00 0.00 0.77 -0.46 0.00 0.00 176.86 177.17 1d0i h SER 84 N 0.00 0.96 1.30 7.72 0.02 -1.19 -0.36 113.55 121.99 1d0i h SER 84 Ca 0.00 0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.97 1d0i h SER 84 Cb 0.34 -0.18 0.00 0.00 0.14 0.00 0.00 62.40 62.70 1d0i h SER 84 CO 0.00 0.58 -0.60 0.45 -1.14 0.00 0.00 176.83 176.12 1d0i h HIS 85 N 1.08 0.00 0.00 3.45 3.86 -1.53 0.72 115.15 122.73 1d0i h HIS 85 Ca 0.44 0.00 -0.00 0.00 -1.16 0.00 0.00 60.37 59.65 1d0i h HIS 85 Cb 0.26 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.73 1d0i h HIS 85 CO -0.01 0.00 -1.03 0.25 0.86 0.00 0.00 177.93 178.00 1d0i n THR 86 N -2.70 0.00 -3.26 2.45 -2.24 -1.06 -4.79 114.28 102.69 1d0i n THR 86 Ca 0.02 -0.02 -0.46 0.00 -2.27 0.00 0.00 64.05 61.33 1d0i n THR 86 Cb 0.52 0.33 -0.04 0.00 -2.10 0.00 0.00 70.33 69.05 1d0i n THR 86 CO 0.00 0.00 0.00 -0.55 -0.57 0.00 0.00 175.07 173.95 1d0i s SER 87 N -2.18 6.33 0.32 3.42 0.15 -0.17 -4.81 113.70 116.76 1d0i s SER 87 Ca -0.00 -1.92 0.10 0.00 0.70 0.00 0.00 55.95 54.83 1d0i s SER 87 Cb 0.00 -2.24 0.54 0.00 -1.71 0.00 0.00 66.02 62.62 1d0i s SER 87 CO 0.03 -0.86 1.73 0.58 1.20 0.00 0.00 173.24 175.92 1d0i h VAL 88 N 5.66 1.32 -0.76 4.45 2.07 -1.94 -2.98 116.25 124.06 1d0i h VAL 88 Ca -0.20 -1.55 -0.05 0.00 0.82 0.00 0.00 66.70 65.73 1d0i h VAL 88 Cb 1.08 1.78 -0.03 0.00 -1.52 0.00 0.00 31.29 32.60 1d0i h VAL 88 CO 0.99 0.45 0.29 0.00 0.02 0.00 0.00 177.57 179.32 1d0i h ALA 89 N 1.48 1.00 -0.22 1.67 0.00 -1.97 -0.17 119.26 121.04 1d0i h ALA 89 Ca 0.00 -0.20 -0.15 0.00 0.00 0.00 0.00 54.91 54.57 1d0i h ALA 89 Cb 0.81 -0.30 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 1d0i h ALA 89 CO 0.06 0.64 -0.46 0.82 0.00 0.00 0.00 179.25 180.31 1d0i h ILE 90 N 1.12 1.31 -0.30 0.00 2.04 -1.89 -0.54 117.51 119.25 1d0i h ILE 90 Ca 0.25 -1.67 0.03 0.00 1.00 0.00 0.00 64.86 64.47 1d0i h ILE 90 Cb 0.24 1.64 -0.03 0.00 -0.74 0.00 0.00 36.82 37.94 1d0i h ILE 90 CO -0.02 0.52 0.13 0.25 0.00 0.00 0.00 178.15 179.03 1d0i h LEU 91 N 0.46 0.17 -0.77 1.44 5.85 -1.34 -1.31 115.31 119.81 1d0i h LEU 91 Ca 0.03 0.02 -0.11 0.00 0.84 0.00 0.00 57.88 58.66 1d0i h LEU 91 Cb 0.99 -0.00 -0.01 0.00 0.37 0.00 0.00 40.66 42.00 1d0i h LEU 91 CO 0.09 0.13 -0.23 0.44 -0.34 0.00 0.00 178.44 178.53 1d0i h ASP 92 N 0.27 0.69 -0.61 1.25 3.32 -0.86 -0.47 116.42 120.01 1d0i h ASP 92 Ca 0.13 -0.24 -0.00 0.00 0.02 0.00 0.00 57.03 56.93 1d0i h ASP 92 Cb 0.07 -0.19 -0.03 0.00 0.22 0.00 0.00 39.33 39.41 1d0i h ASP 92 CO -0.11 0.90 0.36 0.00 -1.72 0.00 0.00 179.24 178.68 1d0i h ALA 93 N 1.15 0.78 -0.11 3.45 0.00 -0.55 -2.47 119.26 121.51 1d0i h ALA 93 Ca 0.08 -0.08 -0.06 0.00 0.00 0.00 0.00 54.91 54.85 1d0i h ALA 93 Cb 0.71 -0.25 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1d0i h ALA 93 CO 0.05 0.27 -0.22 -0.07 0.00 0.00 0.00 179.25 179.28 1d0i h LEU 94 N 0.83 0.17 -0.29 0.00 3.38 -0.73 -2.20 115.31 116.47 1d0i h LEU 94 Ca 0.22 -0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.15 1d0i h LEU 94 Cb -0.01 -0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.69 1d0i h LEU 94 CO -0.04 0.40 0.00 0.59 0.09 0.00 0.00 178.44 179.48 1d0i n ASN 95 N -4.21 0.62 0.00 -0.43 3.02 -0.23 -3.26 115.26 110.77 1d0i n ASN 95 Ca -0.01 0.60 0.13 0.00 -0.03 0.00 0.00 54.58 55.27 1d0i n ASN 95 Cb 0.32 -0.75 0.78 0.00 -0.61 0.00 0.00 39.78 39.52 1d0i n ASN 95 CO 0.00 0.00 0.00 0.35 -2.62 0.00 0.00 177.26 174.99 1d0i n THR 96 N -2.13 0.01 -3.50 3.41 -2.24 -0.83 -4.36 114.28 104.65 1d0i n THR 96 Ca 0.04 0.00 -0.29 0.00 -2.27 0.00 0.00 64.05 61.53 1d0i n THR 96 Cb 0.32 -0.59 -0.13 0.00 -2.10 0.00 0.00 70.33 67.83 1d0i n THR 96 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 1d0i h ASP 98 N 7.63 0.51 1.88 0.00 3.32 -1.83 -2.99 116.42 124.95 1d0i h ASP 98 Ca -0.06 -0.05 0.00 0.00 0.02 0.00 0.00 57.03 56.95 1d0i h ASP 98 Cb 0.99 -0.13 0.00 0.00 0.22 0.00 0.00 39.33 40.41 1d0i h ASP 98 CO 0.34 0.46 -0.08 1.23 -1.72 0.00 0.00 179.24 179.47 1d0i h GLY 99 N 0.71 0.00 -5.01 2.75 0.00 -1.95 -3.46 103.07 96.11 1d0i h GLY 99 Ca 0.14 0.00 -0.54 0.00 0.00 0.00 0.00 47.33 46.93 1d0i h GLY 99 CO -0.02 0.00 0.95 -2.27 0.00 0.00 0.00 176.54 175.21 1d0i s LEU 100 N -6.02 4.32 0.28 3.11 2.96 -1.13 -4.96 118.68 117.23 1d0i s LEU 100 Ca 0.07 2.22 -0.29 0.00 -0.22 0.00 0.00 54.13 55.90 1d0i s LEU 100 Cb 0.06 -3.55 -0.10 0.00 0.50 0.00 0.00 46.19 43.10 1d0i s LEU 100 CO 0.67 -0.82 1.34 -2.84 -1.32 0.00 0.00 176.35 173.38 1d0i s PRO 101 N 2.98 4.34 -0.04 0.98 0.02 -1.26 -4.91 135.00 137.12 1d0i s PRO 101 Ca 0.69 2.19 0.01 0.00 0.02 0.00 0.00 61.00 63.91 1d0i s PRO 101 Cb -0.34 -3.11 0.02 0.00 0.02 0.00 0.00 34.50 31.09 1d0i s PRO 101 CO 0.28 -0.26 -0.05 0.08 -0.33 0.00 0.00 177.00 176.72 1d0i s VAL 102 N -0.52 0.58 -0.06 3.83 1.01 -1.26 -1.16 120.40 122.82 1d0i s VAL 102 Ca 0.54 -0.17 0.01 0.00 0.00 0.00 0.00 61.98 62.36 1d0i s VAL 102 Cb -0.39 -0.58 0.02 0.00 0.00 0.00 0.00 36.38 35.42 1d0i s VAL 102 CO 0.46 0.23 -0.08 -0.69 0.00 0.00 0.00 175.10 175.02 1d0i s VAL 103 N 0.78 0.82 -0.14 2.92 1.01 -0.53 0.09 120.40 125.35 1d0i s VAL 103 Ca -0.11 -0.27 -0.12 0.00 0.00 0.00 0.00 61.98 61.48 1d0i s VAL 103 Cb -0.14 -0.81 -0.05 0.00 0.00 0.00 0.00 36.38 35.39 1d0i s VAL 103 CO 0.01 0.29 0.26 -0.70 0.00 0.00 0.00 175.10 174.96 1d0i s GLU 104 N 0.95 4.09 -0.04 2.72 2.12 -0.05 -0.84 118.70 127.66 1d0i s GLU 104 Ca -0.10 0.05 0.04 0.00 0.36 0.00 0.00 54.97 55.32 1d0i s GLU 104 Cb -0.15 -3.37 -0.00 0.00 0.26 0.00 0.00 34.13 30.87 1d0i s GLU 104 CO 0.00 0.37 -0.16 0.08 -0.54 0.00 0.00 175.26 175.02 1d0i s VAL 105 N 0.07 1.31 -0.17 3.70 1.01 0.54 -1.11 120.40 125.75 1d0i s VAL 105 Ca 0.16 -0.66 0.01 0.00 0.00 0.00 0.00 61.98 61.49 1d0i s VAL 105 Cb -0.13 -1.13 0.02 0.00 0.00 0.00 0.00 36.38 35.15 1d0i s VAL 105 CO 0.04 0.38 -0.18 -1.00 0.00 0.00 0.00 175.10 174.34 1d0i s HIS 106 N -0.00 2.57 0.06 5.22 3.76 -0.11 -4.04 115.29 122.75 1d0i s HIS 106 Ca -0.02 -1.49 -0.24 0.00 -0.15 0.00 0.00 55.06 53.16 1d0i s HIS 106 Cb -0.10 -1.80 -0.16 0.00 1.11 0.00 0.00 32.58 31.62 1d0i s HIS 106 CO 0.01 -0.75 1.61 0.82 -0.85 0.00 0.00 174.74 175.58 1d0i h ILE 107 N 5.97 1.05 -3.76 0.60 2.04 -1.86 -1.73 117.51 119.83 1d0i h ILE 107 Ca -0.43 -0.28 -0.49 0.00 1.00 0.00 0.00 64.86 64.66 1d0i h ILE 107 Cb 1.14 1.24 0.05 0.00 -0.74 0.00 0.00 36.82 38.50 1d0i h ILE 107 CO 0.60 0.07 0.19 -0.94 0.00 0.00 0.00 178.15 178.07 1d0i s SER 108 N -5.27 6.06 -0.89 1.72 1.04 -1.26 -2.42 113.70 112.68 1d0i s SER 108 Ca -0.14 0.96 -0.22 0.00 0.48 0.00 0.00 55.95 57.03 1d0i s SER 108 Cb 0.05 -2.14 0.08 0.00 0.10 0.00 0.00 66.02 64.11 1d0i s SER 108 CO 0.66 -0.78 1.23 0.21 0.98 0.00 0.00 173.24 175.54 1d0i s ASN 109 N -4.18 6.44 0.66 7.02 3.84 -1.26 -1.69 114.94 125.76 1d0i s ASN 109 Ca 0.51 -1.43 0.40 0.00 0.21 0.00 0.00 52.86 52.54 1d0i s ASN 109 Cb -0.10 -2.48 2.20 0.00 -0.55 0.00 0.00 41.25 40.31 1d0i s ASN 109 CO 0.47 -1.39 2.28 0.16 -2.79 0.00 0.00 177.10 175.82 1d0i h ILE 110 N 6.22 0.09 0.00 -5.21 3.07 -1.93 -0.45 117.51 119.30 1d0i h ILE 110 Ca 0.03 0.00 0.00 0.00 1.55 0.00 0.00 64.86 66.44 1d0i h ILE 110 Cb 1.03 0.94 0.00 0.00 -0.27 0.00 0.00 36.82 38.52 1d0i h ILE 110 CO 1.26 0.00 0.00 1.41 -1.05 0.00 0.00 178.15 179.77 1d0i n HIS 111 N -3.18 0.00 1.06 0.16 8.25 -1.26 -2.05 115.22 118.19 1d0i n HIS 111 Ca -0.03 0.00 0.11 0.00 -0.26 0.00 0.00 57.72 57.55 1d0i n HIS 111 Cb 0.14 -0.40 0.08 0.00 1.12 0.00 0.00 29.99 30.93 1d0i n HIS 111 CO 0.00 0.00 0.00 1.04 0.64 0.00 0.00 176.34 178.02 1d0i n GLN 112 N -1.40 1.01 0.00 -0.41 6.02 -0.18 -4.99 117.38 117.43 1d0i n GLN 112 Ca 0.09 -0.78 0.00 0.00 -0.01 0.00 0.00 57.00 56.29 1d0i n GLN 112 Cb 0.25 -1.48 0.00 0.00 1.02 0.00 0.00 30.24 30.03 1d0i n GLN 112 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1d0i n ARG 113 N -0.31 3.46 -1.54 -1.09 1.74 -0.87 -5.06 116.66 112.99 1d0i n ARG 113 Ca 0.09 0.00 -0.35 0.00 -0.77 0.00 0.00 57.85 56.82 1d0i n ARG 113 Cb 0.43 0.00 0.09 0.00 -1.02 0.00 0.00 32.46 31.95 1d0i n ARG 113 CO 0.00 0.00 0.00 -1.21 -1.52 0.00 0.00 177.63 174.90 1d0i s GLU 114 N 3.26 2.26 0.49 5.56 8.01 -1.26 -4.88 118.70 132.14 1d0i s GLU 114 Ca 0.00 1.90 0.16 0.00 0.01 0.00 0.00 54.97 57.04 1d0i s GLU 114 Cb 0.00 -1.83 1.19 0.00 -4.31 0.00 0.00 34.13 29.18 1d0i s GLU 114 CO 0.00 -1.77 2.07 -1.35 0.01 0.00 0.00 175.26 174.22 1d0i h PRO 115 N 0.02 0.15 0.00 0.39 0.11 -1.97 0.41 132.00 131.12 1d0i h PRO 115 Ca -0.49 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1d0i h PRO 115 Cb 1.31 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.39 1d0i h PRO 115 CO 0.51 0.10 0.00 0.27 -0.21 0.00 0.00 178.00 178.67 1d0i h PHE 116 N 0.16 0.00 -0.00 0.65 -5.15 -1.97 -2.23 116.94 108.39 1d0i h PHE 116 Ca 0.13 0.00 0.00 0.00 -0.20 0.00 0.00 57.97 57.90 1d0i h PHE 116 Cb 0.33 0.00 0.00 0.00 0.22 0.00 0.00 35.95 36.50 1d0i h PHE 116 CO -0.00 0.00 -0.24 0.54 -2.00 0.00 0.00 178.31 176.61 1d0i n ARG 117 N -2.48 0.50 0.16 6.09 1.74 0.13 -4.19 116.66 118.61 1d0i n ARG 117 Ca 0.01 -0.24 0.03 0.00 -0.77 0.00 0.00 57.85 56.89 1d0i n ARG 117 Cb 0.24 -1.50 0.22 0.00 -1.02 0.00 0.00 32.46 30.41 1d0i n ARG 117 CO 0.00 0.00 0.00 0.45 -1.52 0.00 0.00 177.63 176.56 1d0i h HIS 118 N 0.58 0.00 -3.10 -1.55 3.86 -1.44 -3.44 115.15 110.06 1d0i h HIS 118 Ca 0.00 0.00 -0.62 0.00 -1.16 0.00 0.00 60.37 58.59 1d0i h HIS 118 Cb 0.45 0.00 -0.11 0.00 1.06 0.00 0.00 27.41 28.82 1d0i h HIS 118 CO 0.00 0.48 -0.49 -1.58 0.86 0.00 0.00 177.93 177.20 1d0i s HIS 119 N -3.42 3.46 -0.19 2.45 5.65 -1.26 -4.89 115.29 117.08 1d0i s HIS 119 Ca 0.01 0.38 0.01 0.00 0.25 0.00 0.00 55.06 55.70 1d0i s HIS 119 Cb 0.10 -2.10 0.02 0.00 -1.18 0.00 0.00 32.58 29.43 1d0i s HIS 119 CO 0.72 0.41 -0.18 0.45 -0.65 0.00 0.00 174.74 175.49 1d0i s SER 120 N -0.02 3.29 0.37 9.88 0.15 -1.26 -4.07 113.70 122.04 1d0i s SER 120 Ca 0.10 -0.64 0.07 0.00 0.70 0.00 0.00 55.95 56.18 1d0i s SER 120 Cb -0.11 -1.51 0.71 0.00 -1.71 0.00 0.00 66.02 63.40 1d0i s SER 120 CO -0.00 -0.01 1.90 1.88 1.20 0.00 0.00 173.24 178.21 1d0i h TYR 121 N 7.95 0.36 0.00 3.44 0.05 -1.15 -2.71 116.97 124.92 1d0i h TYR 121 Ca -0.45 -0.04 -0.03 0.00 0.05 0.00 0.00 58.73 58.27 1d0i h TYR 121 Cb 1.14 -0.10 -0.00 0.00 1.01 0.00 0.00 36.73 38.77 1d0i h TYR 121 CO 0.49 0.44 -0.13 0.28 -1.05 0.00 0.00 178.16 178.18 1d0i h VAL 122 N 0.33 0.78 0.00 -2.88 2.07 -1.86 -3.03 116.25 111.66 1d0i h VAL 122 Ca 0.07 -0.51 -0.04 0.00 0.82 0.00 0.00 66.70 67.04 1d0i h VAL 122 Cb 0.36 1.30 -0.01 0.00 -1.52 0.00 0.00 31.29 31.43 1d0i h VAL 122 CO 0.02 0.13 -0.18 0.28 0.02 0.00 0.00 177.57 177.84 1d0i h SER 123 N 0.00 0.00 0.76 0.57 0.02 -1.84 -1.10 113.55 111.96 1d0i h SER 123 Ca -0.00 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.94 1d0i h SER 123 Cb 0.29 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 62.83 1d0i h SER 123 CO 0.02 0.18 -0.03 0.06 -1.14 0.00 0.00 176.83 175.91 1d0i h GLN 124 N 0.00 0.00 0.00 3.45 -0.00 -1.69 -3.29 115.11 113.58 1d0i h GLN 124 Ca -0.00 0.00 -0.25 0.00 -0.00 0.00 0.00 58.65 58.40 1d0i h GLN 124 Cb 0.49 0.00 -0.05 0.00 -0.00 0.00 0.00 27.48 27.93 1d0i h GLN 124 CO 0.02 0.03 -1.95 -2.13 -0.00 0.00 0.00 178.83 174.81 1d0i n ARG 125 N -3.17 1.28 -1.72 0.06 3.00 -0.50 -5.01 116.66 110.60 1d0i n ARG 125 Ca -0.00 0.03 -0.42 0.00 -0.00 0.00 0.00 57.85 57.46 1d0i n ARG 125 Cb 0.27 -1.35 -0.00 0.00 0.00 0.00 0.00 32.46 31.38 1d0i n ARG 125 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63 1d0i n ALA 126 N -2.69 1.55 -0.12 5.13 0.00 -0.69 -4.88 120.51 118.81 1d0i n ALA 126 Ca -0.25 0.33 -0.09 0.00 0.00 0.00 0.00 53.44 53.43 1d0i n ALA 126 Cb 0.90 -2.30 -0.01 0.00 0.00 0.00 0.00 19.45 18.04 1d0i n ALA 126 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1d0i h ASP 127 N 2.53 0.48 -5.01 0.00 3.32 -0.69 -3.45 116.42 113.59 1d0i h ASP 127 Ca -0.48 -0.15 -0.15 0.00 0.02 0.00 0.00 57.03 56.27 1d0i h ASP 127 Cb 1.28 -0.12 -0.20 0.00 0.22 0.00 0.00 39.33 40.50 1d0i h ASP 127 CO 0.62 0.49 -0.62 -0.83 -1.72 0.00 0.00 179.24 177.19 1d0i s GLY 128 N -2.84 0.19 -0.08 2.75 0.00 -1.22 -5.04 107.32 101.08 1d0i s GLY 128 Ca -0.13 -0.50 -0.01 0.00 0.00 0.00 0.00 44.72 44.08 1d0i s GLY 128 CO 0.74 -0.60 -0.02 0.14 0.00 0.00 0.00 173.10 173.36 1d0i s VAL 129 N -1.76 0.58 -0.23 1.40 1.01 -1.26 -0.87 120.40 119.27 1d0i s VAL 129 Ca -0.13 -0.01 -0.02 0.00 0.00 0.00 0.00 61.98 61.82 1d0i s VAL 129 Cb -0.07 -0.69 0.01 0.00 0.00 0.00 0.00 36.38 35.63 1d0i s VAL 129 CO -0.01 0.29 -0.07 -0.69 0.00 0.00 0.00 175.10 174.62 1d0i s VAL 130 N 1.85 3.01 0.00 2.92 1.01 -0.27 -4.97 120.40 123.95 1d0i s VAL 130 Ca 0.04 -0.80 0.04 0.00 0.00 0.00 0.00 61.98 61.27 1d0i s VAL 130 Cb -0.12 -2.44 -0.01 0.00 0.00 0.00 0.00 36.38 33.81 1d0i s VAL 130 CO -0.06 0.32 -0.12 0.00 0.00 0.00 0.00 175.10 175.24 1d0i s ALA 131 N 1.39 1.02 -0.55 5.51 0.00 -1.26 -0.93 121.76 126.94 1d0i s ALA 131 Ca 0.03 -0.58 0.00 0.00 0.00 0.00 0.00 51.96 51.41 1d0i s ALA 131 Cb -0.15 -0.23 0.00 0.00 0.00 0.00 0.00 23.12 22.73 1d0i s ALA 131 CO -0.05 0.23 0.00 0.41 0.00 0.00 0.00 175.76 176.36 1d0i n GLY 132 N 2.60 0.68 1.15 0.00 0.00 -0.65 -4.75 105.19 104.22 1d0i n GLY 132 Ca -0.15 -0.79 0.08 0.00 0.00 0.00 0.00 46.02 45.16 1d0i n GLY 132 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1d0i n GLY 134 N 0.40 0.31 0.28 0.00 0.00 -1.02 -3.01 105.19 102.16 1d0i n GLY 134 Ca 0.21 -0.93 0.16 0.00 0.00 0.00 0.00 46.02 45.45 1d0i n GLY 134 CO 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 173.32 172.93 1d0i h VAL 135 N 0.00 0.34 -0.13 1.61 -1.51 -1.89 -1.90 116.25 112.77 1d0i h VAL 135 Ca 0.00 -0.44 0.04 0.00 -1.23 0.00 0.00 66.70 65.07 1d0i h VAL 135 Cb 0.00 1.32 -0.01 0.00 -2.13 0.00 0.00 31.29 30.48 1d0i h VAL 135 CO 0.00 0.07 0.20 -0.61 -1.23 0.00 0.00 177.57 176.00 1d0i h GLN 136 N 0.00 0.00 0.00 5.19 4.15 -1.96 -0.08 115.11 122.41 1d0i h GLN 136 Ca -0.00 0.00 -0.03 0.00 0.77 0.00 0.00 58.65 59.39 1d0i h GLN 136 Cb 0.31 0.00 -0.00 0.00 0.21 0.00 0.00 27.48 28.00 1d0i h GLN 136 CO 0.01 0.00 -0.14 0.78 -1.93 0.00 0.00 178.83 177.55 1d0i h GLY 137 N 0.00 0.00 1.12 2.39 0.00 -1.25 0.32 103.07 105.65 1d0i h GLY 137 Ca 0.06 0.00 -0.11 0.00 0.00 0.00 0.00 47.33 47.29 1d0i h GLY 137 CO -0.00 0.00 -0.05 -0.97 0.00 0.00 0.00 176.54 175.52 1d0i h TYR 138 N 0.00 1.15 -0.69 5.60 -1.99 -1.20 0.10 116.97 119.94 1d0i h TYR 138 Ca -0.00 -0.22 -0.01 0.00 2.00 0.00 0.00 58.73 60.50 1d0i h TYR 138 Cb 0.34 -0.29 -0.03 0.00 2.00 0.00 0.00 36.73 38.74 1d0i h TYR 138 CO 0.00 1.04 0.40 0.28 -0.00 0.00 0.00 178.16 179.88 1d0i h VAL 139 N 0.94 1.21 -0.57 -2.88 2.07 -1.05 -0.77 116.25 115.21 1d0i h VAL 139 Ca 0.16 -0.48 0.05 0.00 0.82 0.00 0.00 66.70 67.24 1d0i h VAL 139 Cb 0.62 0.27 -0.05 0.00 -1.52 0.00 0.00 31.29 30.61 1d0i h VAL 139 CO 0.04 0.22 0.31 -0.26 0.02 0.00 0.00 177.57 177.90 1d0i h PHE 140 N 0.94 0.57 -0.25 1.57 0.04 -1.05 -0.35 116.94 118.41 1d0i h PHE 140 Ca 0.25 0.02 -0.00 0.00 2.80 0.00 0.00 57.97 61.03 1d0i h PHE 140 Cb -0.00 -0.17 -0.01 0.00 2.20 0.00 0.00 35.95 37.96 1d0i h PHE 140 CO -0.01 0.29 0.14 0.78 -0.60 0.00 0.00 178.31 178.91 1d0i h GLY 141 N 0.59 0.37 0.93 -1.45 0.00 -0.22 0.04 103.07 103.34 1d0i h GLY 141 Ca 0.25 -0.16 0.02 0.00 0.00 0.00 0.00 47.33 47.43 1d0i h GLY 141 CO -0.15 0.16 0.49 -2.08 0.00 0.00 0.00 176.54 174.96 1d0i h VAL 142 N 0.30 1.15 -0.48 4.60 2.07 -0.61 -1.69 116.25 121.58 1d0i h VAL 142 Ca 0.09 -0.34 -0.06 0.00 0.82 0.00 0.00 66.70 67.21 1d0i h VAL 142 Cb 0.05 0.08 -0.02 0.00 -1.52 0.00 0.00 31.29 29.88 1d0i h VAL 142 CO -0.01 0.18 0.05 -0.33 0.02 0.00 0.00 177.57 177.48 1d0i h GLU 143 N 0.98 0.76 -0.26 1.57 4.39 -0.63 -0.51 114.58 120.88 1d0i h GLU 143 Ca 0.29 -0.18 -0.16 0.00 0.34 0.00 0.00 59.36 59.66 1d0i h GLU 143 Cb -0.04 -0.10 -0.01 0.00 -0.10 0.00 0.00 28.75 28.50 1d0i h GLU 143 CO -0.09 0.74 -0.47 -0.09 -1.16 0.00 0.00 179.01 177.93 1d0i h ARG 144 N 0.73 0.69 -0.42 2.33 9.65 -0.71 -1.37 114.38 125.27 1d0i h ARG 144 Ca 0.15 -0.40 -0.03 0.00 -1.10 0.00 0.00 59.98 58.61 1d0i h ARG 144 Cb 0.37 0.03 -0.02 0.00 -1.39 0.00 0.00 29.97 28.96 1d0i h ARG 144 CO 0.01 1.01 0.16 0.82 2.80 0.00 0.00 179.97 184.78 1d0i h ILE 145 N 0.55 1.20 -0.93 1.20 1.08 -1.07 -1.03 117.51 118.51 1d0i h ILE 145 Ca 0.03 -0.63 0.00 0.00 -0.39 0.00 0.00 64.86 63.87 1d0i h ILE 145 Cb 1.03 0.83 -0.05 0.00 -3.07 0.00 0.00 36.82 35.56 1d0i h ILE 145 CO 0.10 0.23 0.58 0.00 -0.69 0.00 0.00 178.15 178.37 1d0i h ALA 146 N 1.01 1.27 -0.37 1.87 0.00 -0.95 0.28 119.26 122.37 1d0i h ALA 146 Ca 0.14 -0.09 -0.14 0.00 0.00 0.00 0.00 54.91 54.82 1d0i h ALA 146 Cb 0.20 -0.38 -0.01 0.00 0.00 0.00 0.00 17.79 17.61 1d0i h ALA 146 CO -0.01 0.64 -0.33 0.00 0.00 0.00 0.00 179.25 179.55 1d0i h ALA 147 N 1.37 0.53 -0.28 0.00 0.00 -1.03 -1.88 119.26 117.97 1d0i h ALA 147 Ca 0.34 -0.43 -0.19 0.00 0.00 0.00 0.00 54.91 54.63 1d0i h ALA 147 Cb -0.09 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.58 1d0i h ALA 147 CO -0.07 0.60 -0.55 -0.07 0.00 0.00 0.00 179.25 179.16 1d0i h LEU 148 N 0.68 0.97 -0.62 0.00 3.38 -0.67 -3.16 115.31 115.88 1d0i h LEU 148 Ca 0.06 -0.54 -0.07 0.00 0.09 0.00 0.00 57.88 57.42 1d0i h LEU 148 Cb 0.92 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 41.37 1d0i h LEU 148 CO 0.08 1.32 0.10 0.00 0.09 0.00 0.00 178.44 180.04 1d0i h ALA 149 N 0.67 0.83 0.00 1.53 0.00 -0.46 -3.14 119.26 118.69 1d0i h ALA 149 Ca 0.01 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.66 1d0i h ALA 149 Cb 1.16 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 18.71 1d0i h ALA 149 CO 0.12 0.59 0.00 0.41 0.00 0.00 0.00 179.25 180.37 1d0i n GLY 150 N -0.56 -0.16 0.00 0.00 0.00 -0.71 -4.85 105.19 98.92 1d0i n GLY 150 Ca 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.05 1d0i n GLY 150 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32