#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d5i s ASP 2 N 0.00 5.63 0.31 0.00 1.01 -1.26 -4.92 116.67 117.45 3d5i s ASP 2 Ca 0.00 2.81 -0.29 0.00 0.71 0.00 0.00 52.55 55.78 3d5i s ASP 2 Cb 0.00 -2.64 -0.11 0.00 1.01 0.00 0.00 42.92 41.18 3d5i s ASP 2 CO 0.00 -1.33 1.54 -2.16 0.21 0.00 0.00 175.17 173.43 3d5i s PRO 3 N -2.66 4.14 0.27 8.23 0.04 -1.26 -4.89 135.00 138.88 3d5i s PRO 3 Ca 0.66 2.54 -0.29 0.00 0.04 0.00 0.00 61.00 63.94 3d5i s PRO 3 Cb -0.41 -3.02 -0.09 0.00 0.04 0.00 0.00 34.50 31.02 3d5i s PRO 3 CO 0.51 -0.57 1.17 0.00 0.04 0.00 0.00 177.00 178.15 3d5i s ALA 4 N -0.37 3.44 0.09 8.56 0.00 -1.26 -5.01 121.76 127.20 3d5i s ALA 4 Ca 0.59 0.99 0.02 0.00 0.00 0.00 0.00 51.96 53.56 3d5i s ALA 4 Cb -0.47 -3.38 -0.04 0.00 0.00 0.00 0.00 23.12 19.24 3d5i s ALA 4 CO 0.52 -0.31 0.19 -0.51 0.00 0.00 0.00 175.76 175.65 3d5i s LEU 5 N -1.30 4.18 0.42 0.00 1.43 -1.26 -5.10 118.68 117.04 3d5i s LEU 5 Ca 0.47 0.15 -0.24 0.00 -1.03 0.00 0.00 54.13 53.48 3d5i s LEU 5 Cb -0.34 -2.79 -0.08 0.00 0.03 0.00 0.00 46.19 43.01 3d5i s LEU 5 CO 0.43 0.14 1.16 0.00 0.23 0.00 0.00 176.35 178.30 3d5i s ALA 6 N -1.55 3.10 0.24 4.21 0.00 -1.26 -4.78 121.76 121.71 3d5i s ALA 6 Ca 0.33 0.93 -0.09 0.00 0.00 0.00 0.00 51.96 53.14 3d5i s ALA 6 Cb -0.12 -3.37 -0.07 0.00 0.00 0.00 0.00 23.12 19.56 3d5i s ALA 6 CO 0.26 -0.53 0.55 -0.51 0.00 0.00 0.00 175.76 175.53 3d5i s ASP 7 N -1.24 6.60 -0.02 0.00 1.01 -1.26 0.18 116.67 121.94 3d5i s ASP 7 Ca 0.59 0.89 0.01 0.00 0.71 0.00 0.00 52.55 54.75 3d5i s ASP 7 Cb -0.29 -2.21 0.01 0.00 1.01 0.00 0.00 42.92 41.44 3d5i s ASP 7 CO 0.36 -0.09 -0.02 0.54 0.21 0.00 0.00 175.17 176.17 3d5i s VAL 8 N -1.86 0.26 0.26 -1.27 0.11 -0.29 -4.84 120.40 112.76 3d5i s VAL 8 Ca 0.47 -0.05 -0.30 0.00 -2.93 0.00 0.00 61.98 59.17 3d5i s VAL 8 Cb -0.11 -0.28 -0.10 0.00 -1.53 0.00 0.00 36.38 34.36 3d5i s VAL 8 CO 0.23 0.12 1.43 0.00 -3.33 0.00 0.00 175.10 173.54 3d5i h ARG 10 N 4.85 0.66 0.00 0.00 1.12 -0.85 -1.21 114.38 118.95 3d5i h ARG 10 Ca -0.46 -0.04 0.00 0.00 -1.11 0.00 0.00 59.98 58.37 3d5i h ARG 10 Cb 1.22 -0.15 0.00 0.00 -0.01 0.00 0.00 29.97 31.03 3d5i h ARG 10 CO 0.76 0.44 0.00 0.25 -3.11 0.00 0.00 179.97 178.31 3d5i n THR 11 N -4.83 0.61 1.34 0.20 -2.24 -1.08 -2.19 114.28 106.08 3d5i n THR 11 Ca 0.16 0.04 0.13 0.00 -2.27 0.00 0.00 64.05 62.12 3d5i n THR 11 Cb 0.38 -0.81 0.41 0.00 -2.10 0.00 0.00 70.33 68.22 3d5i n THR 11 CO 0.00 0.00 0.00 0.29 -0.57 0.00 0.00 175.07 174.79 3d5i n LYS 12 N -1.89 1.33 -2.00 -0.78 5.02 -0.47 -4.93 118.16 114.43 3d5i n LYS 12 Ca 0.05 -0.82 -0.33 0.00 -2.02 0.00 0.00 58.31 55.18 3d5i n LYS 12 Cb 0.30 -1.48 0.02 0.00 -0.02 0.00 0.00 35.03 33.84 3d5i n LYS 12 CO 0.00 0.00 0.00 -0.51 -0.52 0.00 0.00 177.40 176.37 3d5i s LEU 13 N -2.24 3.51 0.43 -0.35 1.43 -0.93 -4.98 118.68 115.55 3d5i s LEU 13 Ca 0.31 1.91 -0.23 0.00 -1.03 0.00 0.00 54.13 55.08 3d5i s LEU 13 Cb 0.20 -4.54 -0.10 0.00 0.03 0.00 0.00 46.19 41.77 3d5i s LEU 13 CO 0.42 -1.29 0.92 -2.65 0.23 0.00 0.00 176.35 173.98 3d5i n PRO 14 N -2.03 1.16 -0.05 1.29 -0.02 -1.26 -4.75 135.00 129.36 3d5i n PRO 14 Ca 0.09 0.42 0.01 0.00 -2.02 0.00 0.00 63.50 62.01 3d5i n PRO 14 Cb 0.52 -1.95 0.32 0.00 -0.02 0.00 0.00 33.50 32.38 3d5i n PRO 14 CO 0.00 0.00 0.00 0.66 1.98 0.00 0.00 175.50 178.14 3d5i h SER 15 N 1.32 0.57 -0.39 2.55 4.64 -1.95 0.95 113.55 121.24 3d5i h SER 15 Ca -0.44 -0.06 -0.04 0.00 -0.47 0.00 0.00 61.79 60.78 3d5i h SER 15 Cb 1.35 -0.15 -0.02 0.00 -0.31 0.00 0.00 62.40 63.27 3d5i h SER 15 CO 0.55 0.51 0.11 0.06 -0.87 0.00 0.00 176.83 177.19 3d5i h GLN 16 N 0.63 0.69 -0.53 4.77 -0.00 -1.88 -0.29 115.11 118.49 3d5i h GLN 16 Ca 0.15 -0.13 -0.08 0.00 -0.00 0.00 0.00 58.65 58.59 3d5i h GLN 16 Cb 0.12 -0.11 -0.02 0.00 -0.00 0.00 0.00 27.48 27.47 3d5i h GLN 16 CO -0.02 0.63 0.00 0.00 -0.00 0.00 0.00 178.83 179.45 3d5i h ALA 17 N 1.45 0.71 -0.28 0.06 0.00 -1.16 -2.64 119.26 117.40 3d5i h ALA 17 Ca 0.15 -0.29 -0.03 0.00 0.00 0.00 0.00 54.91 54.75 3d5i h ALA 17 Cb 0.25 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.83 3d5i h ALA 17 CO -0.00 0.53 0.06 1.96 0.00 0.00 0.00 179.25 181.80 3d5i h GLN 18 N 0.81 0.41 -0.53 0.00 4.20 -0.86 -2.76 115.11 116.37 3d5i h GLN 18 Ca 0.15 -0.06 -0.05 0.00 0.06 0.00 0.00 58.65 58.75 3d5i h GLN 18 Cb 0.52 -0.07 -0.02 0.00 0.30 0.00 0.00 27.48 28.21 3d5i h GLN 18 CO 0.03 0.38 0.14 -0.44 -0.67 0.00 0.00 178.83 178.27 3d5i h ASP 19 N 0.40 0.80 -0.77 1.46 3.32 -0.79 -2.22 116.42 118.62 3d5i h ASP 19 Ca 0.10 -0.23 -0.00 0.00 0.02 0.00 0.00 57.03 56.92 3d5i h ASP 19 Cb 0.17 -0.21 -0.04 0.00 0.22 0.00 0.00 39.33 39.47 3d5i h ASP 19 CO -0.00 0.82 0.46 0.74 -1.72 0.00 0.00 179.24 179.54 3d5i h THR 20 N 0.74 1.22 -0.72 0.35 2.02 -1.27 -0.75 112.91 114.50 3d5i h THR 20 Ca 0.17 -0.48 0.01 0.00 0.77 0.00 0.00 66.41 66.88 3d5i h THR 20 Cb 0.32 0.15 -0.04 0.00 -1.74 0.00 0.00 68.15 66.84 3d5i h THR 20 CO 0.00 0.23 0.47 -0.07 0.37 0.00 0.00 175.52 176.52 3d5i h LEU 21 N 1.05 0.80 -0.80 2.58 3.38 -1.32 0.75 115.31 121.75 3d5i h LEU 21 Ca 0.28 -0.02 -0.04 0.00 0.09 0.00 0.00 57.88 58.19 3d5i h LEU 21 Cb -0.04 -0.19 -0.04 0.00 0.09 0.00 0.00 40.66 40.49 3d5i h LEU 21 CO -0.05 0.57 0.33 0.00 0.09 0.00 0.00 178.44 179.39 3d5i h ALA 22 N 1.28 1.04 -0.51 1.53 0.00 -0.90 0.12 119.26 121.82 3d5i h ALA 22 Ca 0.27 -0.19 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 3d5i h ALA 22 Cb -0.08 -0.32 -0.02 0.00 0.00 0.00 0.00 17.79 17.38 3d5i h ALA 22 CO -0.07 0.66 0.27 -0.07 0.00 0.00 0.00 179.25 180.03 3d5i h LEU 23 N 1.17 0.64 -0.04 0.00 3.38 -0.56 -0.46 115.31 119.44 3d5i h LEU 23 Ca 0.27 -0.10 0.01 0.00 0.09 0.00 0.00 57.88 58.15 3d5i h LEU 23 Cb 0.20 -0.16 -0.01 0.00 0.09 0.00 0.00 40.66 40.77 3d5i h LEU 23 CO -0.02 0.56 -0.02 0.40 0.09 0.00 0.00 178.44 179.45 3d5i h ILE 24 N 0.68 0.92 -0.95 1.22 2.04 -0.54 0.11 117.51 120.99 3d5i h ILE 24 Ca 0.18 0.00 0.15 0.00 1.00 0.00 0.00 64.86 66.19 3d5i h ILE 24 Cb 0.07 0.92 -0.09 0.00 -0.74 0.00 0.00 36.82 36.98 3d5i h ILE 24 CO -0.03 0.00 0.56 0.00 0.00 0.00 0.00 178.15 178.68 3d5i h ALA 25 N 1.01 1.48 0.00 1.87 0.00 -0.63 0.93 119.26 123.92 3d5i h ALA 25 Ca 0.03 0.06 0.00 0.00 0.00 0.00 0.00 54.91 55.00 3d5i h ALA 25 Cb 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.75 3d5i h ALA 25 CO -0.06 0.03 0.00 1.63 0.00 0.00 0.00 179.25 180.85 3d5i n LYS 26 N -4.75 0.04 -3.63 0.00 5.02 -0.19 -4.93 118.16 109.71 3d5i n LYS 26 Ca 0.20 0.21 -0.21 0.00 -2.02 0.00 0.00 58.31 56.48 3d5i n LYS 26 Cb 0.45 -1.57 0.04 0.00 -0.02 0.00 0.00 35.03 33.94 3d5i n LYS 26 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 3d5i n ASN 27 N -1.64 -1.98 -0.02 4.39 5.15 0.32 -4.80 115.26 116.68 3d5i n ASN 27 Ca 0.04 -0.80 0.00 0.00 -0.60 0.00 0.00 54.58 53.22 3d5i n ASN 27 Cb 0.24 -4.23 -0.00 0.00 -0.53 0.00 0.00 39.78 35.26 3d5i n ASN 27 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3d5i n GLY 28 N -1.50 -2.13 3.80 8.20 0.00 0.24 -4.88 105.19 108.93 3d5i n GLY 28 Ca -0.27 -1.44 -0.35 0.00 0.00 0.00 0.00 46.02 43.96 3d5i n GLY 28 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3d5i s PRO 29 N -0.19 4.36 0.17 1.61 0.05 -1.26 -4.98 135.00 134.76 3d5i s PRO 29 Ca 0.00 1.24 -0.04 0.00 0.05 0.00 0.00 61.00 62.25 3d5i s PRO 29 Cb 0.00 -2.46 -0.05 0.00 0.05 0.00 0.00 34.50 32.04 3d5i s PRO 29 CO 0.00 0.08 0.40 0.71 0.05 0.00 0.00 177.00 178.24 3d5i s TYR 30 N -1.91 3.47 0.30 0.56 1.51 -1.26 -5.01 117.35 115.02 3d5i s TYR 30 Ca 0.57 0.54 0.07 0.00 -1.01 0.00 0.00 57.07 57.24 3d5i s TYR 30 Cb -0.14 -2.00 0.47 0.00 -0.11 0.00 0.00 41.96 40.18 3d5i s TYR 30 CO 0.19 0.40 1.71 -1.00 -1.11 0.00 0.00 175.55 175.74 3d5i h PRO 31 N 2.60 0.23 -6.21 -1.71 0.13 -1.99 -3.44 132.00 121.61 3d5i h PRO 31 Ca -0.46 -0.11 -0.67 0.00 -0.87 0.00 0.00 66.00 63.88 3d5i h PRO 31 Cb 1.17 -0.00 -0.17 0.00 0.13 0.00 0.00 31.00 32.13 3d5i h PRO 31 CO 0.71 0.60 -0.68 0.71 -0.23 0.00 0.00 178.00 179.11 3d5i s TYR 32 N -4.16 2.96 0.43 1.56 2.02 -1.26 -5.01 117.35 113.89 3d5i s TYR 32 Ca -0.04 0.02 0.14 0.00 -0.37 0.00 0.00 57.07 56.82 3d5i s TYR 32 Cb 0.13 -1.65 0.95 0.00 -0.40 0.00 0.00 41.96 40.99 3d5i s TYR 32 CO 0.77 0.39 1.96 -0.97 -1.57 0.00 0.00 175.55 176.13 3d5i h ASN 33 N 4.66 0.00 0.36 2.29 -0.73 -2.05 -2.14 115.58 117.98 3d5i h ASN 33 Ca -0.49 0.00 0.00 0.00 1.87 0.00 0.00 56.30 57.68 3d5i h ASN 33 Cb 1.17 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.76 3d5i h ASN 33 CO 0.54 0.22 -0.01 0.54 -0.37 0.00 0.00 177.43 178.35 3d5i n ARG 34 N -4.26 0.65 -1.94 6.67 1.74 -1.26 -4.84 116.66 113.42 3d5i n ARG 34 Ca -0.02 -0.03 -0.42 0.00 -0.77 0.00 0.00 57.85 56.61 3d5i n ARG 34 Cb 0.28 -1.50 -0.03 0.00 -1.02 0.00 0.00 32.46 30.19 3d5i n ARG 34 CO 0.00 0.00 0.00 -0.51 -1.52 0.00 0.00 177.63 175.60 3d5i s ASP 35 N -2.37 6.59 0.00 0.55 -0.00 -0.81 -2.42 116.67 118.21 3d5i s ASP 35 Ca 0.35 2.58 0.00 0.00 -0.00 0.00 0.00 52.55 55.48 3d5i s ASP 35 Cb 0.21 -2.59 0.00 0.00 -0.00 0.00 0.00 42.92 40.54 3d5i s ASP 35 CO 0.43 -0.84 0.00 0.61 -0.00 0.00 0.00 175.17 175.38 3d5i n GLY 36 N 3.80 1.00 3.74 0.21 0.00 0.11 -5.00 105.19 109.06 3d5i n GLY 36 Ca 0.14 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.80 3d5i n GLY 36 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3d5i s VAL 37 N -3.01 2.40 0.24 1.61 -7.23 -1.02 -4.58 120.40 108.81 3d5i s VAL 37 Ca 0.00 0.24 -0.31 0.00 -1.81 0.00 0.00 61.98 60.10 3d5i s VAL 37 Cb 0.00 -3.07 -0.11 0.00 0.56 0.00 0.00 36.38 33.75 3d5i s VAL 37 CO 0.00 -0.06 1.64 -0.69 -0.31 0.00 0.00 175.10 175.68 3d5i s VAL 38 N -1.56 2.14 -0.32 1.32 1.01 -1.26 -1.02 120.40 120.71 3d5i s VAL 38 Ca 0.79 0.11 -0.14 0.00 0.00 0.00 0.00 61.98 62.74 3d5i s VAL 38 Cb -0.33 -3.07 -0.02 0.00 0.00 0.00 0.00 36.38 32.96 3d5i s VAL 38 CO 0.36 0.01 0.34 0.12 0.00 0.00 0.00 175.10 175.93 3d5i s PHE 39 N 0.67 3.22 -0.34 5.22 2.19 -0.15 -4.77 117.98 124.02 3d5i s PHE 39 Ca 0.69 0.07 0.26 0.00 0.33 0.00 0.00 56.93 58.28 3d5i s PHE 39 Cb -0.48 -2.60 0.68 0.00 -1.31 0.00 0.00 43.02 39.30 3d5i s PHE 39 CO 0.38 -0.35 1.73 0.93 1.83 0.00 0.00 175.22 179.74 3d5i h GLU 40 N 8.39 0.00 -5.74 10.12 5.08 -1.94 -3.37 114.58 127.11 3d5i h GLU 40 Ca -0.31 0.00 -0.37 0.00 -1.00 0.00 0.00 59.36 57.68 3d5i h GLU 40 Cb 1.15 0.00 0.15 0.00 0.50 0.00 0.00 28.75 30.55 3d5i h GLU 40 CO 0.66 0.00 -0.70 -1.71 -1.00 0.00 0.00 179.01 176.26 3d5i n ASN 41 N -2.96 -4.93 -0.28 1.42 5.15 -1.26 -4.92 115.26 107.49 3d5i n ASN 41 Ca 0.03 -0.56 -0.04 0.00 -0.60 0.00 0.00 54.58 53.41 3d5i n ASN 41 Cb 0.45 -5.03 0.07 0.00 -0.53 0.00 0.00 39.78 34.74 3d5i n ASN 41 CO 0.00 0.00 0.00 0.03 1.40 0.00 0.00 177.26 178.69 3d5i h ARG 42 N -2.43 0.99 0.00 1.20 3.08 -1.99 -2.36 114.38 112.88 3d5i h ARG 42 Ca -0.57 -0.06 0.00 0.00 0.07 0.00 0.00 59.98 59.42 3d5i h ARG 42 Cb 1.36 -0.22 0.00 0.00 0.08 0.00 0.00 29.97 31.18 3d5i h ARG 42 CO 0.54 0.66 0.00 0.39 -1.07 0.00 0.00 179.97 180.48 3d5i n GLU 43 N -4.56 0.93 -2.18 0.04 4.71 -1.26 -4.89 120.64 113.41 3d5i n GLU 43 Ca 0.07 0.00 -0.20 0.00 -0.01 0.00 0.00 57.16 57.03 3d5i n GLU 43 Cb 0.02 -1.50 -0.03 0.00 -1.01 0.00 0.00 31.44 28.92 3d5i n GLU 43 CO 0.00 0.00 0.00 0.43 0.09 0.00 0.00 177.13 177.65 3d5i n SER 44 N -1.02 -5.57 0.20 1.62 7.64 -0.89 -4.87 113.62 110.74 3d5i n SER 44 Ca 0.22 0.14 0.09 0.00 1.01 0.00 0.00 58.87 60.33 3d5i n SER 44 Cb 0.11 -4.72 0.32 0.00 -1.01 0.00 0.00 64.21 58.92 3d5i n SER 44 CO 0.00 0.00 0.00 0.03 -3.01 0.00 0.00 175.04 172.06 3d5i h ARG 45 N 0.00 0.00 -6.20 1.43 3.08 -1.90 -3.44 114.38 107.35 3d5i h ARG 45 Ca -0.46 0.00 -0.53 0.00 0.07 0.00 0.00 59.98 59.06 3d5i h ARG 45 Cb 1.34 0.00 -0.07 0.00 0.08 0.00 0.00 29.97 31.31 3d5i h ARG 45 CO 0.57 0.26 -0.59 -0.51 -1.07 0.00 0.00 179.97 178.63 3d5i s LEU 46 N -6.61 3.45 0.18 3.04 1.43 -1.26 -4.93 118.68 113.98 3d5i s LEU 46 Ca 0.02 -0.49 -0.33 0.00 -1.03 0.00 0.00 54.13 52.30 3d5i s LEU 46 Cb 0.09 -1.97 -0.14 0.00 0.03 0.00 0.00 46.19 44.19 3d5i s LEU 46 CO 0.66 -0.03 1.45 -2.65 0.23 0.00 0.00 176.35 176.02 3d5i n PRO 47 N -1.02 1.88 -1.86 1.29 -0.02 -1.26 -4.85 135.00 129.16 3d5i n PRO 47 Ca -0.07 0.68 -0.42 0.00 -2.02 0.00 0.00 63.50 61.67 3d5i n PRO 47 Cb 0.59 -2.36 -0.03 0.00 -0.02 0.00 0.00 33.50 31.67 3d5i n PRO 47 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 3d5i s LYS 48 N 0.28 4.17 0.39 -0.52 2.20 -1.26 -4.98 119.74 120.02 3d5i s LYS 48 Ca 0.75 2.40 0.05 0.00 -0.36 0.00 0.00 55.97 58.81 3d5i s LYS 48 Cb -0.72 -3.84 -0.02 0.00 -1.51 0.00 0.00 37.83 31.74 3d5i s LYS 48 CO 0.44 -0.83 0.18 1.63 -0.36 0.00 0.00 175.35 176.42 3d5i n LYS 49 N 6.50 0.53 -1.42 4.03 4.76 -1.26 -5.16 118.16 126.14 3d5i n LYS 49 Ca 0.17 -3.45 -0.29 0.00 -2.87 0.00 0.00 58.31 51.87 3d5i n LYS 49 Cb 0.41 2.13 0.13 0.00 -1.84 0.00 0.00 35.03 35.86 3d5i n LYS 49 CO 0.00 0.00 0.00 0.20 -1.37 0.00 0.00 177.40 176.23 3d5i s GLY 50 N -3.48 1.59 0.25 0.72 0.00 -1.26 -4.96 107.32 100.17 3d5i s GLY 50 Ca 0.26 -0.34 -0.31 0.00 0.00 0.00 0.00 44.72 44.33 3d5i s GLY 50 CO 0.18 0.18 1.60 0.70 0.00 0.00 0.00 173.10 175.77 3d5i n ASN 51 N -3.78 3.65 0.00 1.64 3.02 -1.26 -2.71 115.26 115.82 3d5i n ASN 51 Ca 0.06 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.73 3d5i n ASN 51 Cb 0.57 -1.54 0.00 0.00 -0.61 0.00 0.00 39.78 38.20 3d5i n ASN 51 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3d5i n GLY 52 N 2.81 0.46 0.23 7.41 0.00 -1.26 -4.94 105.19 109.90 3d5i n GLY 52 Ca 0.12 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.11 3d5i n GLY 52 CO 0.00 0.00 0.00 -1.82 0.00 0.00 0.00 173.32 171.50 3d5i h TYR 53 N 0.00 0.46 -3.90 1.61 3.20 -1.83 -3.45 116.97 113.05 3d5i h TYR 53 Ca 0.00 -0.10 -0.68 0.00 3.14 0.00 0.00 58.73 61.09 3d5i h TYR 53 Cb 0.09 -0.11 -0.21 0.00 1.54 0.00 0.00 36.73 38.04 3d5i h TYR 53 CO 0.06 0.65 -0.78 0.71 -1.64 0.00 0.00 178.16 177.15 3d5i s TYR 54 N -4.45 2.65 0.03 -3.82 1.51 -1.26 -0.99 117.35 111.03 3d5i s TYR 54 Ca -0.06 -0.20 0.01 0.00 -1.01 0.00 0.00 57.07 55.81 3d5i s TYR 54 Cb 0.14 -1.51 -0.02 0.00 -0.11 0.00 0.00 41.96 40.45 3d5i s TYR 54 CO 0.78 0.27 -0.06 -1.01 -1.11 0.00 0.00 175.55 174.42 3d5i s HIS 55 N -0.92 0.49 0.11 2.71 3.76 -1.02 -0.98 115.29 119.44 3d5i s HIS 55 Ca 0.15 -0.47 0.10 0.00 -0.15 0.00 0.00 55.06 54.69 3d5i s HIS 55 Cb -0.11 -0.30 -0.04 0.00 1.11 0.00 0.00 32.58 33.24 3d5i s HIS 55 CO 0.05 -0.11 -0.21 -1.83 -0.85 0.00 0.00 174.74 171.79 3d5i s GLU 56 N -1.39 1.67 -0.01 1.40 4.04 -0.19 -1.00 118.70 123.22 3d5i s GLU 56 Ca -0.11 -1.22 -0.00 0.00 0.04 0.00 0.00 54.97 53.67 3d5i s GLU 56 Cb -0.09 -2.04 0.01 0.00 0.02 0.00 0.00 34.13 32.03 3d5i s GLU 56 CO -0.00 0.47 0.02 -0.06 -1.84 0.00 0.00 175.26 173.85 3d5i s PHE 57 N -1.09 0.00 0.19 4.83 0.08 0.38 0.09 117.98 122.46 3d5i s PHE 57 Ca 0.16 0.06 -0.30 0.00 0.12 0.00 0.00 56.93 56.97 3d5i s PHE 57 Cb -0.10 -0.07 -0.08 0.00 -0.57 0.00 0.00 43.02 42.20 3d5i s PHE 57 CO 0.08 -0.03 1.15 0.99 -0.10 0.00 0.00 175.22 177.31 3d5i s THR 58 N 0.32 3.67 -0.15 0.64 2.01 -1.26 -1.30 115.64 119.57 3d5i s THR 58 Ca -0.03 1.45 -0.02 0.00 0.31 0.00 0.00 61.69 63.40 3d5i s THR 58 Cb -0.04 -3.92 -0.02 0.00 0.01 0.00 0.00 72.50 68.53 3d5i s THR 58 CO -0.01 0.25 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.40 3d5i s VAL 59 N -0.24 3.44 0.08 3.82 1.01 -0.21 -4.86 120.40 123.44 3d5i s VAL 59 Ca 0.51 -0.51 -0.31 0.00 0.00 0.00 0.00 61.98 61.66 3d5i s VAL 59 Cb -0.31 -2.49 -0.08 0.00 0.00 0.00 0.00 36.38 33.49 3d5i s VAL 59 CO 0.37 0.50 1.59 -0.69 0.00 0.00 0.00 175.10 176.87 3d5i s VAL 60 N 0.48 3.04 -0.18 2.92 1.01 -1.26 -4.31 120.40 122.10 3d5i s VAL 60 Ca -0.06 0.57 -0.17 0.00 0.00 0.00 0.00 61.98 62.32 3d5i s VAL 60 Cb -0.15 -3.37 -0.04 0.00 0.00 0.00 0.00 36.38 32.83 3d5i s VAL 60 CO 0.04 0.01 0.44 -0.89 0.00 0.00 0.00 175.10 174.69 3d5i s THR 61 N 2.23 5.18 0.41 3.92 2.01 -1.26 -4.80 115.64 123.33 3d5i s THR 61 Ca 0.71 0.81 -0.24 0.00 0.31 0.00 0.00 61.69 63.29 3d5i s THR 61 Cb -0.39 -3.77 -0.09 0.00 0.01 0.00 0.00 72.50 68.26 3d5i s THR 61 CO 0.31 0.26 1.09 -2.84 -0.69 0.00 0.00 174.62 172.75 3d5i s PRO 62 N 1.18 4.06 0.00 4.92 0.02 -1.26 -4.35 135.00 139.57 3d5i s PRO 62 Ca 0.22 1.61 0.00 0.00 0.02 0.00 0.00 61.00 62.84 3d5i s PRO 62 Cb -0.15 -2.53 0.00 0.00 0.02 0.00 0.00 34.50 31.84 3d5i s PRO 62 CO 0.09 -0.25 0.00 0.41 -0.33 0.00 0.00 177.00 176.91 3d5i n GLY 63 N 0.40 2.01 3.91 0.52 0.00 -1.26 -5.02 105.19 105.75 3d5i n GLY 63 Ca 0.05 -0.66 -0.27 0.00 0.00 0.00 0.00 46.02 45.15 3d5i n GLY 63 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3d5i s SER 64 N -4.00 6.30 -0.17 1.61 1.04 -1.26 -4.99 113.70 112.23 3d5i s SER 64 Ca 0.00 0.88 0.09 0.00 0.48 0.00 0.00 55.95 57.40 3d5i s SER 64 Cb 0.00 -2.22 0.55 0.00 0.10 0.00 0.00 66.02 64.44 3d5i s SER 64 CO 0.00 -0.51 1.37 -3.20 0.98 0.00 0.00 173.24 171.88 3d5i n ASN 65 N -2.05 4.15 -4.77 7.02 5.15 -1.26 -4.86 115.26 118.64 3d5i n ASN 65 Ca -0.00 -2.67 -0.41 0.00 -0.60 0.00 0.00 54.58 50.90 3d5i n ASN 65 Cb 0.55 -0.64 -0.01 0.00 -0.53 0.00 0.00 39.78 39.15 3d5i n ASN 65 CO 0.00 0.00 0.00 1.51 1.40 0.00 0.00 177.26 180.17 3d5i s ASP 66 N -0.52 6.50 0.11 1.20 3.84 -1.26 -4.92 116.67 121.61 3d5i s ASP 66 Ca 0.37 2.89 -0.21 0.00 -0.00 0.00 0.00 52.55 55.60 3d5i s ASP 66 Cb 0.28 -2.65 -0.07 0.00 -1.38 0.00 0.00 42.92 39.10 3d5i s ASP 66 CO 0.10 -0.77 1.71 -0.09 -0.00 0.00 0.00 175.17 176.12 3d5i h ARG 67 N 3.65 -0.03 0.00 2.11 2.43 -1.96 -3.43 114.38 117.15 3d5i h ARG 67 Ca -0.49 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 58.68 3d5i h ARG 67 Cb 1.23 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.79 3d5i h ARG 67 CO 0.69 -0.02 0.00 0.41 -1.51 0.00 0.00 179.97 179.54 3d5i n GLY 68 N -1.17 -0.25 0.02 2.80 0.00 -1.26 -4.40 105.19 100.93 3d5i n GLY 68 Ca -0.04 -2.22 0.04 0.00 0.00 0.00 0.00 46.02 43.80 3d5i n GLY 68 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3d5i n THR 69 N 0.00 0.00 -2.90 2.61 -2.24 -1.26 -4.94 114.28 105.55 3d5i n THR 69 Ca 0.00 -0.31 -0.40 0.00 -2.27 0.00 0.00 64.05 61.06 3d5i n THR 69 Cb 0.00 1.01 -0.05 0.00 -2.10 0.00 0.00 70.33 69.19 3d5i n THR 69 CO 0.00 0.00 0.00 -0.13 -0.57 0.00 0.00 175.07 174.37 3d5i s ARG 70 N -1.74 4.55 0.03 -0.78 0.52 -1.26 0.12 118.95 120.38 3d5i s ARG 70 Ca 0.04 1.18 -0.08 0.00 -0.52 0.00 0.00 55.73 56.35 3d5i s ARG 70 Cb 0.06 -3.39 -0.00 0.00 0.52 0.00 0.00 34.95 32.15 3d5i s ARG 70 CO 0.33 0.21 0.15 1.03 0.02 0.00 0.00 175.30 177.04 3d5i s ARG 71 N 0.17 0.60 -0.08 3.54 1.81 0.18 -1.05 118.95 124.12 3d5i s ARG 71 Ca 0.42 -0.58 0.03 0.00 -1.72 0.00 0.00 55.73 53.88 3d5i s ARG 71 Cb -0.21 0.25 -0.02 0.00 -0.45 0.00 0.00 34.95 34.52 3d5i s ARG 71 CO 0.25 -0.16 -0.18 0.08 -0.68 0.00 0.00 175.30 174.61 3d5i s VAL 72 N -2.19 2.68 -0.11 3.52 1.01 -0.42 -0.71 120.40 124.18 3d5i s VAL 72 Ca -0.08 -0.83 0.02 0.00 0.00 0.00 0.00 61.98 61.09 3d5i s VAL 72 Cb -0.03 -2.06 -0.01 0.00 0.00 0.00 0.00 36.38 34.28 3d5i s VAL 72 CO -0.02 0.56 -0.18 -0.69 0.00 0.00 0.00 175.10 174.77 3d5i s VAL 73 N -0.12 2.64 0.08 2.92 1.01 -0.36 -0.47 120.40 126.09 3d5i s VAL 73 Ca -0.03 -0.82 0.03 0.00 0.00 0.00 0.00 61.98 61.16 3d5i s VAL 73 Cb -0.14 -2.07 -0.04 0.00 0.00 0.00 0.00 36.38 34.14 3d5i s VAL 73 CO 0.04 0.54 0.10 0.42 0.00 0.00 0.00 175.10 176.20 3d5i s THR 74 N 0.29 4.67 0.29 3.92 -4.23 -0.17 0.03 115.64 120.44 3d5i s THR 74 Ca -0.13 -0.71 0.07 0.00 -1.18 0.00 0.00 61.69 59.74 3d5i s THR 74 Cb -0.16 -3.26 -0.03 0.00 1.34 0.00 0.00 72.50 70.39 3d5i s THR 74 CO 0.07 0.12 0.25 -0.83 -0.54 0.00 0.00 174.62 173.69 3d5i s GLY 75 N -2.42 1.58 0.38 3.99 0.00 0.13 -2.45 107.32 108.54 3d5i s GLY 75 Ca 0.30 -1.52 0.18 0.00 0.00 0.00 0.00 44.72 43.68 3d5i s GLY 75 CO 0.23 -1.51 1.49 -1.33 0.00 0.00 0.00 173.10 171.99 3d5i h GLY 76 N 1.35 0.00 -0.83 0.20 0.00 -1.38 -1.59 103.07 100.82 3d5i h GLY 76 Ca -0.47 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 46.85 3d5i h GLY 76 CO 0.59 0.00 -0.04 -1.72 0.00 0.00 0.00 176.54 175.38 3d5i n TYR 77 N -2.24 0.44 -0.75 5.60 4.01 -1.26 -4.96 117.16 118.01 3d5i n TYR 77 Ca -0.01 -1.03 0.00 0.00 -0.16 0.00 0.00 57.90 56.70 3d5i n TYR 77 Cb 0.25 -0.25 0.00 0.00 -0.31 0.00 0.00 39.34 39.04 3d5i n TYR 77 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3d5i n GLY 78 N -1.04 0.62 3.74 2.72 0.00 -0.60 -5.06 105.19 105.57 3d5i n GLY 78 Ca 0.20 -0.04 -0.39 0.00 0.00 0.00 0.00 46.02 45.79 3d5i n GLY 78 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 3d5i n GLU 79 N -2.75 1.77 -4.10 1.61 4.71 -1.25 -4.81 120.64 115.81 3d5i n GLU 79 Ca 0.00 0.64 -0.16 0.00 -0.01 0.00 0.00 57.16 57.64 3d5i n GLU 79 Cb 0.00 -2.55 -0.15 0.00 -1.01 0.00 0.00 31.44 27.74 3d5i n GLU 79 CO 0.00 0.00 0.00 -0.65 0.09 0.00 0.00 177.13 176.57 3d5i s GLN 80 N -2.74 0.38 -0.01 3.49 -0.21 -1.26 0.22 119.66 119.52 3d5i s GLN 80 Ca 0.69 -0.13 0.03 0.00 0.02 0.00 0.00 55.36 55.97 3d5i s GLN 80 Cb -0.43 -0.39 -0.01 0.00 1.00 0.00 0.00 33.01 33.19 3d5i s GLN 80 CO 0.51 0.06 -0.12 0.71 -2.12 0.00 0.00 175.29 174.34 3d5i s TYR 81 N 0.06 1.08 -0.14 0.91 1.51 0.10 -1.22 117.35 119.66 3d5i s TYR 81 Ca -0.00 -0.22 -0.07 0.00 -1.01 0.00 0.00 57.07 55.76 3d5i s TYR 81 Cb -0.04 -0.71 -0.04 0.00 -0.11 0.00 0.00 41.96 41.06 3d5i s TYR 81 CO -0.00 -0.04 0.12 -0.46 -1.11 0.00 0.00 175.55 174.06 3d5i s TRP 82 N -0.17 3.50 -0.29 2.71 -0.00 0.68 -1.22 118.94 124.14 3d5i s TRP 82 Ca 0.03 0.42 -0.02 0.00 -0.00 0.00 0.00 56.10 56.53 3d5i s TRP 82 Cb -0.06 -1.99 0.09 0.00 -0.00 0.00 0.00 33.47 31.52 3d5i s TRP 82 CO -0.00 0.57 0.10 0.45 -0.00 0.00 0.00 176.95 178.07 3d5i s SER 83 N -0.60 3.71 0.00 5.86 0.15 0.11 -0.89 113.70 122.05 3d5i s SER 83 Ca 0.12 -1.41 0.24 0.00 0.70 0.00 0.00 55.95 55.60 3d5i s SER 83 Cb -0.12 -0.66 1.07 0.00 -1.71 0.00 0.00 66.02 64.60 3d5i s SER 83 CO 0.02 -0.41 1.78 -0.81 1.20 0.00 0.00 173.24 175.03 3d5i n PRO 84 N 5.00 0.07 -2.52 5.44 -0.04 -1.26 -0.64 135.00 141.06 3d5i n PRO 84 Ca -0.04 0.08 -0.15 0.00 -0.04 0.00 0.00 63.50 63.34 3d5i n PRO 84 Cb 0.43 -1.50 0.02 0.00 -0.04 0.00 0.00 33.50 32.41 3d5i n PRO 84 CO 0.00 0.00 0.00 -0.40 -0.04 0.00 0.00 175.50 175.06 3d5i n ASP 85 N -1.46 3.13 -3.93 3.54 5.68 -1.23 -3.97 116.55 118.30 3d5i n ASP 85 Ca 0.07 -3.07 -0.27 0.00 -0.50 0.00 0.00 54.79 51.02 3d5i n ASP 85 Cb 0.26 -0.46 -0.01 0.00 -1.14 0.00 0.00 41.12 39.77 3d5i n ASP 85 CO 0.00 0.00 0.00 1.57 -1.33 0.00 0.00 177.20 177.44 3d5i n HIS 86 N -0.43 -1.65 -0.99 2.11 -0.00 0.32 -2.07 115.22 112.51 3d5i n HIS 86 Ca 0.24 0.67 0.00 0.00 -0.00 0.00 0.00 57.72 58.64 3d5i n HIS 86 Cb 0.80 -3.63 0.00 0.00 -0.00 0.00 0.00 29.99 27.16 3d5i n HIS 86 CO 0.00 0.00 0.00 0.66 -0.00 0.00 0.00 176.34 177.00 3d5i n TYR 87 N -4.40 0.00 -0.17 1.57 4.01 -1.26 -4.90 117.16 112.00 3d5i n TYR 87 Ca -0.28 0.00 -0.08 0.00 -0.16 0.00 0.00 57.90 57.38 3d5i n TYR 87 Cb 0.67 -0.73 0.01 0.00 -0.31 0.00 0.00 39.34 38.98 3d5i n TYR 87 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3d5i h ALA 88 N 0.00 0.65 -2.26 -0.72 0.00 -1.82 -3.46 119.26 111.66 3d5i h ALA 88 Ca 0.00 -0.17 -0.19 0.00 0.00 0.00 0.00 54.91 54.55 3d5i h ALA 88 Cb 0.36 -0.19 -0.15 0.00 0.00 0.00 0.00 17.79 17.80 3d5i h ALA 88 CO 0.00 0.28 -0.68 0.95 0.00 0.00 0.00 179.25 179.80 3d5i s THR 89 N -5.48 0.47 -0.02 0.00 -4.23 -1.26 -5.10 115.64 100.01 3d5i s THR 89 Ca -0.13 -1.89 0.02 0.00 -1.18 0.00 0.00 61.69 58.51 3d5i s THR 89 Cb 0.11 -1.71 0.00 0.00 1.34 0.00 0.00 72.50 72.25 3d5i s THR 89 CO 0.78 -0.84 -0.07 -0.36 -0.54 0.00 0.00 174.62 173.59 3d5i s PHE 90 N -3.77 0.78 -0.10 3.99 0.40 -1.26 -4.38 117.98 113.64 3d5i s PHE 90 Ca 0.13 -0.18 0.02 0.00 -0.60 0.00 0.00 56.93 56.29 3d5i s PHE 90 Cb 0.07 -0.57 -0.02 0.00 0.51 0.00 0.00 43.02 43.01 3d5i s PHE 90 CO -0.05 -0.08 -0.16 -0.65 0.70 0.00 0.00 175.22 174.98 3d5i s GLN 91 N 0.17 3.04 -0.11 0.44 -0.21 -0.07 -4.30 119.66 118.63 3d5i s GLN 91 Ca -0.02 -0.73 -0.30 0.00 0.02 0.00 0.00 55.36 54.33 3d5i s GLN 91 Cb -0.07 -2.49 -0.01 0.00 1.00 0.00 0.00 33.01 31.44 3d5i s GLN 91 CO 0.00 0.33 1.05 -2.00 -2.12 0.00 0.00 175.29 172.56 3d5i s GLU 92 N 0.02 4.39 -0.18 2.91 2.12 0.13 -0.23 118.70 127.85 3d5i s GLU 92 Ca -0.05 1.45 -0.29 0.00 0.36 0.00 0.00 54.97 56.44 3d5i s GLU 92 Cb -0.15 -3.56 -0.00 0.00 0.26 0.00 0.00 34.13 30.68 3d5i s GLU 92 CO 0.05 -0.38 1.14 0.42 -0.54 0.00 0.00 175.26 175.95 3d5i s ILE 93 N 2.20 4.49 -0.37 -3.70 1.01 -0.36 -1.14 121.20 123.33 3d5i s ILE 93 Ca 0.50 1.80 -0.19 0.00 0.00 0.00 0.00 60.65 62.75 3d5i s ILE 93 Cb -0.19 -4.16 0.00 0.00 0.01 0.00 0.00 42.46 38.12 3d5i s ILE 93 CO 0.17 -0.14 0.57 -0.62 0.00 0.00 0.00 174.94 174.93 3d5i s ASP 94 N 1.53 6.35 0.00 3.58 -1.08 0.90 -4.70 116.67 123.26 3d5i s ASP 94 Ca 0.50 -0.05 0.30 0.00 -0.52 0.00 0.00 52.55 52.77 3d5i s ASP 94 Cb -0.19 -2.29 1.48 0.00 -1.46 0.00 0.00 42.92 40.46 3d5i s ASP 94 CO 0.12 -0.57 2.03 -0.81 0.52 0.00 0.00 175.17 176.45 3d5i n PRO 95 N 5.92 0.38 0.05 4.34 -0.04 -1.26 -1.50 135.00 142.88 3d5i n PRO 95 Ca -0.03 0.00 0.13 0.00 -0.04 0.00 0.00 63.50 63.56 3d5i n PRO 95 Cb 0.49 -1.50 0.38 0.00 -0.04 0.00 0.00 33.50 32.82 3d5i n PRO 95 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 3d5i n ARG 96 N -1.31 0.15 0.00 0.54 1.74 -1.26 -4.88 116.66 111.64 3d5i n ARG 96 Ca 0.13 0.09 0.00 0.00 -0.77 0.00 0.00 57.85 57.30 3d5i n ARG 96 Cb 0.25 -1.64 0.00 0.00 -1.02 0.00 0.00 32.46 30.05 3d5i n ARG 96 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11