#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d5i n ALA 6 N 0.00 -1.37 -2.70 -1.18 0.00 -1.26 -4.68 120.51 109.32 3d5i n ALA 6 Ca 0.00 -0.53 -0.30 0.00 0.00 0.00 0.00 53.44 52.62 3d5i n ALA 6 Cb 0.00 -2.05 -0.08 0.00 0.00 0.00 0.00 19.45 17.33 3d5i n ALA 6 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 3d5i s ASP 7 N -2.28 5.06 -0.06 0.00 1.01 -1.26 -0.84 116.67 118.30 3d5i s ASP 7 Ca 0.64 -0.19 -0.02 0.00 0.71 0.00 0.00 52.55 53.69 3d5i s ASP 7 Cb -0.24 -1.21 0.04 0.00 1.01 0.00 0.00 42.92 42.52 3d5i s ASP 7 CO 0.60 0.16 0.11 0.54 0.21 0.00 0.00 175.17 176.79 3d5i s VAL 8 N -1.38 -0.11 0.29 -1.27 0.11 -0.88 -4.91 120.40 112.25 3d5i s VAL 8 Ca 0.26 0.26 -0.29 0.00 -2.93 0.00 0.00 61.98 59.28 3d5i s VAL 8 Cb -0.11 -0.21 -0.10 0.00 -1.53 0.00 0.00 36.38 34.43 3d5i s VAL 8 CO 0.19 0.11 1.41 0.00 -3.33 0.00 0.00 175.10 173.47 3d5i h ARG 10 N 4.34 0.50 0.00 0.00 1.12 -0.78 -1.85 114.38 117.70 3d5i h ARG 10 Ca -0.47 -0.03 0.00 0.00 -1.11 0.00 0.00 59.98 58.37 3d5i h ARG 10 Cb 1.22 -0.11 0.00 0.00 -0.01 0.00 0.00 29.97 31.07 3d5i h ARG 10 CO 0.73 0.33 0.00 1.79 -3.11 0.00 0.00 179.97 179.71 3d5i h THR 11 N 0.51 0.00 -0.47 0.20 1.35 -1.76 -1.82 112.91 110.92 3d5i h THR 11 Ca 0.32 -0.12 0.00 0.00 -0.55 0.00 0.00 66.41 66.06 3d5i h THR 11 Cb 0.34 0.92 0.00 0.00 -1.73 0.00 0.00 68.15 67.68 3d5i h THR 11 CO -0.27 0.00 0.00 0.29 -0.25 0.00 0.00 175.52 175.29 3d5i n LYS 12 N -2.73 2.53 -2.05 4.72 5.02 -0.70 -4.95 118.16 120.01 3d5i n LYS 12 Ca -0.01 -2.34 -0.29 0.00 -2.02 0.00 0.00 58.31 53.65 3d5i n LYS 12 Cb 0.12 -1.52 0.04 0.00 -0.02 0.00 0.00 35.03 33.64 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 -1.37 3.01 0.60 -0.35 1.43 -0.69 -4.97 118.68 116.34 3d5i s LEU 13 Ca 0.41 1.00 -0.20 0.00 -1.03 0.00 0.00 54.13 54.32 3d5i s LEU 13 Cb 0.23 -3.81 -0.03 0.00 0.03 0.00 0.00 46.19 42.61 3d5i s LEU 13 CO 0.32 -1.25 1.31 -2.65 0.23 0.00 0.00 176.35 174.31 3d5i n PRO 14 N -2.87 1.39 -0.13 1.29 -0.02 -1.26 -4.82 135.00 128.58 3d5i n PRO 14 Ca 0.06 0.53 0.14 0.00 -2.02 0.00 0.00 63.50 62.21 3d5i n PRO 14 Cb 0.57 -2.54 0.51 0.00 -0.02 0.00 0.00 33.50 32.03 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 0.97 0.36 -0.05 2.55 4.64 -1.96 -1.28 113.55 118.79 3d5i h SER 15 Ca -0.51 0.02 -0.16 0.00 -0.47 0.00 0.00 61.79 60.66 3d5i h SER 15 Cb 1.32 -0.06 -0.00 0.00 -0.31 0.00 0.00 62.40 63.35 3d5i h SER 15 CO 0.55 0.20 -0.54 1.56 -0.87 0.00 0.00 176.83 177.73 3d5i h GLN 16 N 0.39 0.63 -0.64 4.77 7.50 -1.89 -0.83 115.11 125.04 3d5i h GLN 16 Ca 0.33 -0.39 -0.01 0.00 0.50 0.00 0.00 58.65 59.08 3d5i h GLN 16 Cb 0.75 0.04 -0.03 0.00 0.05 0.00 0.00 27.48 28.30 3d5i h GLN 16 CO -0.10 1.01 0.38 0.00 -1.50 0.00 0.00 178.83 178.62 3d5i h ALA 17 N 0.91 0.81 -0.79 3.87 0.00 -1.57 -2.09 119.26 120.41 3d5i h ALA 17 Ca 0.01 -0.08 0.02 0.00 0.00 0.00 0.00 54.91 54.86 3d5i h ALA 17 Cb 1.10 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 18.59 3d5i h ALA 17 CO 0.11 0.30 0.51 1.96 0.00 0.00 0.00 179.25 182.13 3d5i h GLN 18 N 0.87 0.99 -0.55 0.00 4.20 -1.17 -1.04 115.11 118.41 3d5i h GLN 18 Ca 0.23 -0.06 0.05 0.00 0.06 0.00 0.00 58.65 58.93 3d5i h GLN 18 Cb -0.01 -0.22 -0.05 0.00 0.30 0.00 0.00 27.48 27.50 3d5i h GLN 18 CO -0.04 0.65 0.28 -0.44 -0.67 0.00 0.00 178.83 178.61 3d5i h ASP 19 N 1.02 0.39 -0.51 1.46 3.32 -0.84 -1.16 116.42 120.10 3d5i h ASP 19 Ca 0.31 0.03 -0.01 0.00 0.02 0.00 0.00 57.03 57.38 3d5i h ASP 19 Cb -0.04 -0.04 -0.02 0.00 0.22 0.00 0.00 39.33 39.44 3d5i h ASP 19 CO -0.09 0.26 0.30 0.74 -1.72 0.00 0.00 179.24 178.73 3d5i h THR 20 N 0.53 1.16 -0.76 0.35 2.02 -1.07 -0.58 112.91 114.56 3d5i h THR 20 Ca 0.25 -0.38 0.03 0.00 0.77 0.00 0.00 66.41 67.08 3d5i h THR 20 Cb 0.17 0.49 -0.05 0.00 -1.74 0.00 0.00 68.15 67.03 3d5i h THR 20 CO -0.18 0.17 0.48 -0.07 0.37 0.00 0.00 175.52 176.29 3d5i h LEU 21 N 0.68 0.80 -0.86 2.58 3.38 -0.70 0.64 115.31 121.84 3d5i h LEU 21 Ca 0.18 -0.00 -0.03 0.00 0.09 0.00 0.00 57.88 58.12 3d5i h LEU 21 Cb 0.01 -0.17 -0.04 0.00 0.09 0.00 0.00 40.66 40.55 3d5i h LEU 21 CO -0.03 0.55 0.42 0.00 0.09 0.00 0.00 178.44 179.46 3d5i h ALA 22 N 1.33 1.10 -0.33 1.53 0.00 -1.01 -0.10 119.26 121.78 3d5i h ALA 22 Ca 0.31 -0.16 -0.00 0.00 0.00 0.00 0.00 54.91 55.05 3d5i h ALA 22 Cb 0.02 -0.34 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 3d5i h ALA 22 CO -0.11 0.67 0.19 -0.07 0.00 0.00 0.00 179.25 179.92 3d5i h LEU 23 N 1.22 0.40 -0.54 0.00 3.38 -0.02 -2.21 115.31 117.55 3d5i h LEU 23 Ca 0.29 -0.07 -0.02 0.00 0.09 0.00 0.00 57.88 58.17 3d5i h LEU 23 Cb 0.11 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 40.74 3d5i h LEU 23 CO -0.04 0.36 0.25 0.40 0.09 0.00 0.00 178.44 179.51 3d5i h ILE 24 N 0.41 1.20 -0.94 1.22 2.04 -0.68 -0.20 117.51 120.57 3d5i h ILE 24 Ca 0.12 -0.57 0.19 0.00 1.00 0.00 0.00 64.86 65.59 3d5i h ILE 24 Cb 0.04 0.59 -0.08 0.00 -0.74 0.00 0.00 36.82 36.63 3d5i h ILE 24 CO -0.02 0.23 0.60 0.00 0.00 0.00 0.00 178.15 178.96 3d5i h ALA 25 N 1.09 2.00 -0.63 1.87 0.00 -0.81 -2.00 119.26 120.78 3d5i h ALA 25 Ca 0.18 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.13 3d5i h ALA 25 Cb 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.86 3d5i h ALA 25 CO -0.02 -0.30 0.00 0.36 0.00 0.00 0.00 179.25 179.28 3d5i n LYS 26 N -4.59 2.78 -3.17 0.00 2.85 -0.85 -4.97 118.16 110.21 3d5i n LYS 26 Ca 0.20 -2.51 -0.15 0.00 -1.05 0.00 0.00 58.31 54.80 3d5i n LYS 26 Cb 0.63 -1.49 0.06 0.00 -0.65 0.00 0.00 35.03 33.57 3d5i n LYS 26 CO 0.00 0.00 0.00 0.09 -0.05 0.00 0.00 177.40 177.44 3d5i n ASN 27 N 1.35 -4.18 0.00 -5.58 3.02 -0.51 -4.79 115.26 104.56 3d5i n ASN 27 Ca 0.21 -0.38 0.00 0.00 -0.03 0.00 0.00 54.58 54.38 3d5i n ASN 27 Cb 0.57 -3.59 0.00 0.00 -0.61 0.00 0.00 39.78 36.15 3d5i n ASN 27 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 3d5i n GLY 28 N -1.41 -1.03 3.77 7.41 0.00 -0.20 -4.80 105.19 108.92 3d5i n GLY 28 Ca -0.05 -1.35 -0.36 0.00 0.00 0.00 0.00 46.02 44.26 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 0.00 3.59 -0.19 1.61 0.04 -1.26 -4.96 135.00 133.83 3d5i s PRO 29 Ca 0.00 1.75 -0.17 0.00 0.04 0.00 0.00 61.00 62.62 3d5i s PRO 29 Cb 0.00 -2.27 -0.04 0.00 0.04 0.00 0.00 34.50 32.23 3d5i s PRO 29 CO 0.00 -0.68 0.43 0.71 0.04 0.00 0.00 177.00 177.50 3d5i s TYR 30 N -1.60 3.40 0.00 0.56 1.51 -1.26 -5.00 117.35 114.96 3d5i s TYR 30 Ca 0.67 0.69 0.15 0.00 -1.01 0.00 0.00 57.07 57.57 3d5i s TYR 30 Cb -0.28 -2.55 0.25 0.00 -0.11 0.00 0.00 41.96 39.27 3d5i s TYR 30 CO 0.33 0.01 1.53 -1.00 -1.11 0.00 0.00 175.55 175.31 3d5i h PRO 31 N 7.24 0.00 -6.22 -1.71 0.13 -1.99 -3.47 132.00 125.99 3d5i h PRO 31 Ca -0.37 0.00 -0.69 0.00 -0.87 0.00 0.00 66.00 64.08 3d5i h PRO 31 Cb 1.16 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 32.09 3d5i h PRO 31 CO 0.73 0.53 -0.72 0.71 -0.23 0.00 0.00 178.00 179.02 3d5i s TYR 32 N -3.16 2.84 0.02 1.56 2.02 -1.26 -5.06 117.35 114.31 3d5i s TYR 32 Ca 0.02 -0.05 -0.38 0.00 -0.37 0.00 0.00 57.07 56.29 3d5i s TYR 32 Cb 0.09 -1.68 -0.17 0.00 -0.40 0.00 0.00 41.96 39.80 3d5i s TYR 32 CO 0.74 0.27 1.35 -1.71 -1.57 0.00 0.00 175.55 174.63 3d5i n ASN 33 N 2.25 1.45 0.00 2.29 4.05 -1.26 -1.25 115.26 122.79 3d5i n ASN 33 Ca -0.18 1.12 0.00 0.00 0.45 0.00 0.00 54.58 55.98 3d5i n ASN 33 Cb 0.53 -1.13 0.00 0.00 1.23 0.00 0.00 39.78 40.40 3d5i n ASN 33 CO 0.00 0.00 0.00 0.54 -3.05 0.00 0.00 177.26 174.75 3d5i n ARG 34 N 2.70 -0.15 -1.71 1.20 1.74 -1.26 -4.97 116.66 114.21 3d5i n ARG 34 Ca 0.20 0.04 -0.42 0.00 -0.77 0.00 0.00 57.85 56.89 3d5i n ARG 34 Cb 0.16 -3.12 -0.03 0.00 -1.02 0.00 0.00 32.46 28.44 3d5i n ARG 34 CO 0.00 0.00 0.00 -0.25 -1.52 0.00 0.00 177.63 175.86 3d5i n ASP 35 N -0.08 3.96 0.00 0.55 8.00 -0.38 -2.41 116.55 126.18 3d5i n ASP 35 Ca 0.00 1.05 0.00 0.00 0.71 0.00 0.00 54.79 56.55 3d5i n ASP 35 Cb 0.04 -1.56 0.00 0.00 -0.02 0.00 0.00 41.12 39.58 3d5i n ASP 35 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 3d5i n GLY 36 N 3.99 0.78 3.81 0.44 0.00 0.16 -4.99 105.19 109.39 3d5i n GLY 36 Ca 0.16 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.47 3.89 0.22 1.61 -7.23 -1.01 -4.70 120.40 110.70 3d5i s VAL 37 Ca 0.00 0.81 -0.32 0.00 -1.81 0.00 0.00 61.98 60.66 3d5i s VAL 37 Cb 0.00 -3.39 -0.12 0.00 0.56 0.00 0.00 36.38 33.43 3d5i s VAL 37 CO 0.00 -0.61 1.65 0.52 -0.31 0.00 0.00 175.10 176.35 3d5i n VAL 38 N -2.35 0.26 -3.22 1.32 0.31 -1.26 -1.31 118.33 112.08 3d5i n VAL 38 Ca 0.08 -0.07 -0.42 0.00 -0.01 0.00 0.00 64.34 63.93 3d5i n VAL 38 Cb 0.53 -1.85 -0.08 0.00 -0.91 0.00 0.00 33.84 31.53 3d5i n VAL 38 CO 0.00 0.00 0.00 0.12 -1.32 0.00 0.00 176.83 175.63 3d5i s PHE 39 N 0.80 3.16 0.17 3.52 2.19 0.14 -4.75 117.98 123.22 3d5i s PHE 39 Ca 0.73 0.13 0.15 0.00 0.33 0.00 0.00 56.93 58.27 3d5i s PHE 39 Cb -0.55 -2.99 0.44 0.00 -1.31 0.00 0.00 43.02 38.62 3d5i s PHE 39 CO 0.38 -0.59 1.63 0.93 1.83 0.00 0.00 175.22 179.39 3d5i h GLU 40 N 8.52 0.00 -1.79 10.12 4.39 -1.93 -3.38 114.58 130.51 3d5i h GLU 40 Ca -0.27 0.00 -0.30 0.00 0.34 0.00 0.00 59.36 59.13 3d5i h GLU 40 Cb 1.12 0.00 -0.04 0.00 -0.10 0.00 0.00 28.75 29.73 3d5i h GLU 40 CO 0.79 0.52 -0.36 -1.71 -1.16 0.00 0.00 179.01 177.09 3d5i n ASN 41 N -3.58 -4.58 0.23 1.42 5.15 -1.26 -4.90 115.26 107.74 3d5i n ASN 41 Ca -0.00 0.08 0.08 0.00 -0.60 0.00 0.00 54.58 54.13 3d5i n ASN 41 Cb 0.60 -3.64 0.55 0.00 -0.53 0.00 0.00 39.78 36.75 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 0.00 0.00 0.00 1.20 3.08 -1.99 0.12 114.38 116.79 3d5i h ARG 42 Ca -0.34 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.71 3d5i h ARG 42 Cb 1.19 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.24 3d5i h ARG 42 CO 0.42 0.22 0.00 0.39 -1.07 0.00 0.00 179.97 179.94 3d5i n GLU 43 N -3.85 0.93 -4.01 0.04 1.02 -1.26 -4.93 120.64 108.57 3d5i n GLU 43 Ca -0.02 0.00 -0.31 0.00 -0.02 0.00 0.00 57.16 56.82 3d5i n GLU 43 Cb 0.31 -1.42 -0.00 0.00 -0.02 0.00 0.00 31.44 30.32 3d5i n GLU 43 CO 0.00 0.00 0.00 0.43 1.18 0.00 0.00 177.13 178.74 3d5i n SER 44 N -0.92 -3.11 0.09 1.62 7.64 0.41 -4.87 113.62 114.47 3d5i n SER 44 Ca 0.19 -0.91 0.12 0.00 1.01 0.00 0.00 58.87 59.27 3d5i n SER 44 Cb 0.09 -3.34 0.06 0.00 -1.01 0.00 0.00 64.21 60.00 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 -1.81 0.00 -6.19 1.43 3.08 -1.92 -3.45 114.38 105.51 3d5i h ARG 45 Ca -0.60 0.00 -0.51 0.00 0.07 0.00 0.00 59.98 58.94 3d5i h ARG 45 Cb 1.38 0.00 -0.06 0.00 0.08 0.00 0.00 29.97 31.37 3d5i h ARG 45 CO 0.69 0.00 -0.53 -0.51 -1.07 0.00 0.00 179.97 178.55 3d5i s LEU 46 N -4.92 3.63 0.39 3.04 1.43 -1.26 -4.91 118.68 116.08 3d5i s LEU 46 Ca 0.02 -0.40 -0.25 0.00 -1.03 0.00 0.00 54.13 52.47 3d5i s LEU 46 Cb 0.11 -2.17 -0.11 0.00 0.03 0.00 0.00 46.19 44.04 3d5i s LEU 46 CO 0.77 -0.12 0.99 -2.65 0.23 0.00 0.00 176.35 175.57 3d5i n PRO 47 N -1.17 1.34 -2.25 1.29 -0.02 -1.26 -4.88 135.00 128.04 3d5i n PRO 47 Ca -0.06 0.48 -0.42 0.00 -2.02 0.00 0.00 63.50 61.48 3d5i n PRO 47 Cb 0.59 -1.98 -0.03 0.00 -0.02 0.00 0.00 33.50 32.06 3d5i n PRO 47 CO 0.00 0.00 0.00 0.15 1.98 0.00 0.00 175.50 177.63 3d5i s LYS 48 N -1.89 4.31 0.28 -0.52 1.02 -1.26 -5.00 119.74 116.69 3d5i s LYS 48 Ca 0.62 1.95 0.03 0.00 0.02 0.00 0.00 55.97 58.58 3d5i s LYS 48 Cb -0.59 -3.47 -0.04 0.00 -0.52 0.00 0.00 37.83 33.22 3d5i s LYS 48 CO 0.58 -0.49 0.16 0.15 -0.92 0.00 0.00 175.35 174.82 3d5i s LYS 49 N 1.90 1.51 0.78 1.68 -0.14 -1.26 -5.15 119.74 119.06 3d5i s LYS 49 Ca 0.63 -1.84 -0.14 0.00 -1.36 0.00 0.00 55.97 53.25 3d5i s LYS 49 Cb -0.32 0.02 0.04 0.00 -1.68 0.00 0.00 37.83 35.88 3d5i s LYS 49 CO 0.27 -0.44 0.95 0.41 -0.76 0.00 0.00 175.35 175.78 3d5i n GLY 50 N -0.50 -0.56 3.58 -3.33 0.00 -1.26 -4.92 105.19 98.19 3d5i n GLY 50 Ca 0.02 -0.45 -0.43 0.00 0.00 0.00 0.00 46.02 45.15 3d5i n GLY 50 CO 0.00 0.00 0.00 0.70 0.00 0.00 0.00 173.32 174.02 3d5i n ASN 51 N -2.15 1.08 -0.40 1.61 5.03 -1.26 -2.43 115.26 116.75 3d5i n ASN 51 Ca 0.12 1.12 -0.05 0.00 0.87 0.00 0.00 54.58 56.64 3d5i n ASN 51 Cb 0.50 -1.29 -0.02 0.00 -1.02 0.00 0.00 39.78 37.95 3d5i n ASN 51 CO 0.00 0.00 0.00 0.61 -1.83 0.00 0.00 177.26 176.04 3d5i n GLY 52 N 1.26 0.72 0.13 7.41 0.00 -1.26 -4.90 105.19 108.55 3d5i n GLY 52 Ca 0.10 -0.30 -0.08 0.00 0.00 0.00 0.00 46.02 45.74 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 0.27 -3.37 1.61 3.20 -1.79 -3.45 116.97 113.44 3d5i h TYR 53 Ca -0.11 -0.14 -0.67 0.00 3.14 0.00 0.00 58.73 60.95 3d5i h TYR 53 Cb 0.57 -0.03 -0.14 0.00 1.54 0.00 0.00 36.73 38.67 3d5i h TYR 53 CO 0.29 0.94 -0.64 0.71 -1.64 0.00 0.00 178.16 177.82 3d5i s TYR 54 N -3.26 3.07 0.06 -3.82 1.51 -1.26 -2.30 117.35 111.36 3d5i s TYR 54 Ca -0.03 0.08 0.05 0.00 -1.01 0.00 0.00 57.07 56.17 3d5i s TYR 54 Cb 0.10 -1.68 -0.03 0.00 -0.11 0.00 0.00 41.96 40.25 3d5i s TYR 54 CO 0.82 0.46 -0.15 -1.01 -1.11 0.00 0.00 175.55 174.56 3d5i s HIS 55 N -1.07 1.31 0.11 2.71 3.76 -1.03 -0.68 115.29 120.41 3d5i s HIS 55 Ca 0.19 -0.42 0.11 0.00 -0.15 0.00 0.00 55.06 54.78 3d5i s HIS 55 Cb -0.11 -0.75 -0.04 0.00 1.11 0.00 0.00 32.58 32.79 3d5i s HIS 55 CO 0.09 0.07 -0.26 -1.83 -0.85 0.00 0.00 174.74 171.96 3d5i s GLU 56 N -1.56 1.49 -0.04 1.40 -1.05 -0.43 -0.90 118.70 117.61 3d5i s GLU 56 Ca 0.00 -1.30 -0.05 0.00 -0.15 0.00 0.00 54.97 53.48 3d5i s GLU 56 Cb -0.09 -1.92 0.01 0.00 -0.44 0.00 0.00 34.13 31.68 3d5i s GLU 56 CO 0.02 0.46 0.12 -0.06 0.95 0.00 0.00 175.26 176.76 3d5i s PHE 57 N -1.02 -0.10 0.15 4.83 0.08 0.07 -0.66 117.98 121.33 3d5i s PHE 57 Ca 0.14 0.24 -0.28 0.00 0.12 0.00 0.00 56.93 57.15 3d5i s PHE 57 Cb -0.10 0.03 -0.07 0.00 -0.57 0.00 0.00 43.02 42.30 3d5i s PHE 57 CO 0.05 -0.10 0.88 0.99 -0.10 0.00 0.00 175.22 176.95 3d5i s THR 58 N -0.18 4.38 -0.16 0.64 2.01 -1.26 -1.30 115.64 119.76 3d5i s THR 58 Ca -0.03 1.92 -0.04 0.00 0.31 0.00 0.00 61.69 63.86 3d5i s THR 58 Cb -0.02 -4.25 -0.03 0.00 0.01 0.00 0.00 72.50 68.21 3d5i s THR 58 CO 0.00 0.43 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.63 3d5i s VAL 59 N -0.62 3.82 0.35 3.82 1.01 -0.82 -4.86 120.40 123.10 3d5i s VAL 59 Ca 0.41 -0.38 -0.28 0.00 0.00 0.00 0.00 61.98 61.73 3d5i s VAL 59 Cb -0.24 -2.67 -0.11 0.00 0.00 0.00 0.00 36.38 33.36 3d5i s VAL 59 CO 0.29 0.49 1.39 -0.69 0.00 0.00 0.00 175.10 176.57 3d5i s VAL 60 N 0.45 2.42 -0.48 2.92 1.01 -1.26 -4.41 120.40 121.05 3d5i s VAL 60 Ca -0.04 0.42 0.02 0.00 0.00 0.00 0.00 61.98 62.38 3d5i s VAL 60 Cb -0.14 -3.27 0.13 0.00 0.00 0.00 0.00 36.38 33.09 3d5i s VAL 60 CO 0.03 0.10 0.23 -0.89 0.00 0.00 0.00 175.10 174.57 3d5i s THR 61 N -1.09 2.81 -1.05 3.92 2.01 -1.26 -4.80 115.64 116.18 3d5i s THR 61 Ca 0.51 -2.84 -0.24 0.00 0.31 0.00 0.00 61.69 59.43 3d5i s THR 61 Cb -0.43 -2.95 -0.08 0.00 0.01 0.00 0.00 72.50 69.06 3d5i s THR 61 CO 0.57 -0.75 1.96 -2.16 -0.69 0.00 0.00 174.62 173.55 3d5i s PRO 62 N 0.24 2.46 0.41 4.92 0.04 -1.26 -5.01 135.00 136.79 3d5i s PRO 62 Ca 0.14 -0.73 0.00 0.00 0.04 0.00 0.00 61.00 60.45 3d5i s PRO 62 Cb -0.23 -5.15 0.00 0.00 0.04 0.00 0.00 34.50 29.17 3d5i s PRO 62 CO -0.03 -3.78 0.00 -3.47 0.04 0.00 0.00 177.00 169.75 3d5i n ASP 66 N 14.48 -6.77 0.18 6.66 -0.08 -1.26 -5.21 116.55 124.55 3d5i n ASP 66 Ca 0.43 1.00 0.12 0.00 -1.51 0.00 0.00 54.79 54.83 3d5i n ASP 66 Cb 0.47 -3.45 0.11 0.00 2.34 0.00 0.00 41.12 40.58 3d5i n ASP 66 CO 0.00 0.00 0.00 0.03 0.12 0.00 0.00 177.20 177.35 3d5i h ARG 67 N 1.13 0.00 0.00 -0.67 3.08 -1.99 -3.50 114.38 112.43 3d5i h ARG 67 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 3d5i h ARG 67 Cb 0.08 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.13 3d5i h ARG 67 CO 0.00 0.01 0.00 0.41 -1.07 0.00 0.00 179.97 179.32 3d5i n GLY 68 N 1.13 -1.53 0.00 0.04 0.00 -1.26 -4.73 105.19 98.84 3d5i n GLY 68 Ca 0.03 -1.58 0.00 0.00 0.00 0.00 0.00 46.02 44.47 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 -2.53 2.61 -2.24 -1.26 -4.94 114.28 105.92 3d5i n THR 69 Ca 0.00 -0.25 -0.41 0.00 -2.27 0.00 0.00 64.05 61.12 3d5i n THR 69 Cb 0.00 0.77 -0.04 0.00 -2.10 0.00 0.00 70.33 68.96 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 -1.13 4.58 0.03 -0.78 0.52 -1.26 0.58 118.95 121.49 3d5i s ARG 70 Ca 0.00 1.69 -0.06 0.00 -0.52 0.00 0.00 55.73 56.84 3d5i s ARG 70 Cb 0.00 -3.31 -0.01 0.00 0.52 0.00 0.00 34.95 32.16 3d5i s ARG 70 CO 0.00 0.03 0.10 1.03 0.02 0.00 0.00 175.30 176.48 3d5i s ARG 71 N -0.05 0.56 0.02 3.54 1.81 0.23 -1.95 118.95 123.11 3d5i s ARG 71 Ca 0.51 -0.67 0.07 0.00 -1.72 0.00 0.00 55.73 53.92 3d5i s ARG 71 Cb -0.28 0.22 -0.03 0.00 -0.45 0.00 0.00 34.95 34.41 3d5i s ARG 71 CO 0.33 -0.14 -0.20 0.08 -0.68 0.00 0.00 175.30 174.69 3d5i s VAL 72 N -2.31 2.60 -0.07 3.52 1.01 -0.42 -1.26 120.40 123.47 3d5i s VAL 72 Ca -0.07 -1.13 0.04 0.00 0.00 0.00 0.00 61.98 60.82 3d5i s VAL 72 Cb -0.03 -2.04 0.00 0.00 0.00 0.00 0.00 36.38 34.31 3d5i s VAL 72 CO -0.03 0.43 -0.20 -0.69 0.00 0.00 0.00 175.10 174.60 3d5i s VAL 73 N -0.82 1.73 0.25 2.92 1.01 -0.42 -0.75 120.40 124.31 3d5i s VAL 73 Ca 0.13 -0.85 0.07 0.00 0.00 0.00 0.00 61.98 61.33 3d5i s VAL 73 Cb -0.10 -1.50 -0.04 0.00 0.00 0.00 0.00 36.38 34.74 3d5i s VAL 73 CO 0.03 0.49 0.19 0.42 0.00 0.00 0.00 175.10 176.22 3d5i s THR 74 N 0.25 4.40 0.30 3.92 -4.23 -0.08 0.16 115.64 120.36 3d5i s THR 74 Ca -0.12 -1.43 0.10 0.00 -1.18 0.00 0.00 61.69 59.06 3d5i s THR 74 Cb -0.15 -3.37 -0.05 0.00 1.34 0.00 0.00 72.50 70.26 3d5i s THR 74 CO 0.05 -0.35 -0.04 -0.83 -0.54 0.00 0.00 174.62 172.91 3d5i s GLY 75 N -3.83 1.88 0.32 3.99 0.00 0.22 -2.46 107.32 107.44 3d5i s GLY 75 Ca 0.33 -1.83 0.23 0.00 0.00 0.00 0.00 44.72 43.44 3d5i s GLY 75 CO 0.25 -1.85 1.70 0.61 0.00 0.00 0.00 173.10 173.80 3d5i n GLY 76 N -0.86 -0.98 0.79 0.20 0.00 -0.97 -1.50 105.19 101.88 3d5i n GLY 76 Ca -0.05 0.18 0.08 0.00 0.00 0.00 0.00 46.02 46.23 3d5i n GLY 76 CO 0.00 0.00 0.00 -1.72 0.00 0.00 0.00 173.32 171.60 3d5i n TYR 77 N -2.29 0.78 -0.15 1.61 4.01 -1.26 -4.98 117.16 114.88 3d5i n TYR 77 Ca -0.01 -0.78 0.00 0.00 -0.16 0.00 0.00 57.90 56.95 3d5i n TYR 77 Cb 0.08 -0.24 0.00 0.00 -0.31 0.00 0.00 39.34 38.88 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 -0.29 0.92 3.76 2.72 0.00 -0.56 -5.07 105.19 106.68 3d5i n GLY 78 Ca 0.18 -0.02 -0.37 0.00 0.00 0.00 0.00 46.02 45.82 3d5i n GLY 78 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 3d5i s GLU 79 N -0.80 3.30 -0.03 1.61 8.01 -1.25 -4.79 118.70 124.75 3d5i s GLU 79 Ca 0.00 1.85 0.02 0.00 0.01 0.00 0.00 54.97 56.84 3d5i s GLU 79 Cb 0.00 -2.14 0.01 0.00 -4.31 0.00 0.00 34.13 27.69 3d5i s GLU 79 CO 0.00 -0.95 -0.06 -0.65 0.01 0.00 0.00 175.26 173.61 3d5i s GLN 80 N -3.05 0.78 0.05 1.61 -0.21 -1.26 -0.61 119.66 116.96 3d5i s GLN 80 Ca 0.71 -0.19 0.07 0.00 0.02 0.00 0.00 55.36 55.98 3d5i s GLN 80 Cb -0.31 -0.76 -0.03 0.00 1.00 0.00 0.00 33.01 32.92 3d5i s GLN 80 CO 0.35 0.03 -0.20 0.71 -2.12 0.00 0.00 175.29 174.06 3d5i s TYR 81 N 0.44 1.78 -0.08 0.91 1.51 0.12 -1.17 117.35 120.86 3d5i s TYR 81 Ca -0.06 -0.38 0.01 0.00 -1.01 0.00 0.00 57.07 55.63 3d5i s TYR 81 Cb -0.10 -1.05 -0.03 0.00 -0.11 0.00 0.00 41.96 40.67 3d5i s TYR 81 CO 0.00 0.09 -0.07 -0.46 -1.11 0.00 0.00 175.55 174.01 3d5i s TRP 82 N -0.82 2.93 -0.13 2.71 -0.00 -0.30 -1.30 118.94 122.03 3d5i s TRP 82 Ca 0.07 -0.02 -0.03 0.00 -0.00 0.00 0.00 56.10 56.12 3d5i s TRP 82 Cb -0.09 -1.73 0.05 0.00 -0.00 0.00 0.00 33.47 31.70 3d5i s TRP 82 CO 0.02 0.29 0.05 0.45 -0.00 0.00 0.00 176.95 177.76 3d5i s SER 83 N -0.70 2.08 0.00 5.86 0.15 -0.39 -1.29 113.70 119.41 3d5i s SER 83 Ca 0.11 -0.41 0.31 0.00 0.70 0.00 0.00 55.95 56.65 3d5i s SER 83 Cb -0.11 -0.35 1.66 0.00 -1.71 0.00 0.00 66.02 65.50 3d5i s SER 83 CO 0.02 -0.29 2.09 -0.81 1.20 0.00 0.00 173.24 175.45 3d5i n PRO 84 N 5.20 1.03 -2.75 5.44 -0.04 -1.26 -0.60 135.00 142.01 3d5i n PRO 84 Ca -0.07 -0.19 -0.03 0.00 -0.04 0.00 0.00 63.50 63.17 3d5i n PRO 84 Cb 0.49 -1.50 0.06 0.00 -0.04 0.00 0.00 33.50 32.52 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 -0.82 0.70 -2.74 3.54 5.68 -1.22 -4.25 116.55 117.44 3d5i n ASP 85 Ca 0.21 -2.29 -0.16 0.00 -0.50 0.00 0.00 54.79 52.06 3d5i n ASP 85 Cb 0.18 -0.16 0.06 0.00 -1.14 0.00 0.00 41.12 40.06 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 -0.61 -1.96 -1.17 2.11 -0.00 0.20 -2.42 115.22 111.37 3d5i n HIS 86 Ca 0.03 0.72 -0.06 0.00 -0.00 0.00 0.00 57.72 58.41 3d5i n HIS 86 Cb 0.82 -4.01 -0.02 0.00 -0.00 0.00 0.00 29.99 26.78 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 -4.03 0.00 -0.05 1.57 4.01 -1.26 -4.89 117.16 112.50 3d5i n TYR 87 Ca -0.05 0.00 -0.15 0.00 -0.16 0.00 0.00 57.90 57.54 3d5i n TYR 87 Cb 0.57 -1.44 -0.07 0.00 -0.31 0.00 0.00 39.34 38.08 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 0.25 -2.51 -0.72 0.00 -1.87 -3.46 119.26 110.95 3d5i h ALA 88 Ca -0.12 -0.44 -0.27 0.00 0.00 0.00 0.00 54.91 54.08 3d5i h ALA 88 Cb 0.52 -0.04 -0.17 0.00 0.00 0.00 0.00 17.79 18.11 3d5i h ALA 88 CO 0.17 0.32 -0.71 0.95 0.00 0.00 0.00 179.25 179.98 3d5i s THR 89 N -3.95 0.78 0.01 0.00 -4.23 -1.26 -5.10 115.64 101.89 3d5i s THR 89 Ca -0.13 -1.74 0.04 0.00 -1.18 0.00 0.00 61.69 58.68 3d5i s THR 89 Cb 0.06 -1.45 -0.01 0.00 1.34 0.00 0.00 72.50 72.44 3d5i s THR 89 CO 0.81 -0.70 -0.11 -0.36 -0.54 0.00 0.00 174.62 173.72 3d5i s PHE 90 N -2.94 0.98 -0.08 3.99 0.40 -1.26 -4.32 117.98 114.76 3d5i s PHE 90 Ca 0.07 -0.24 0.05 0.00 -0.60 0.00 0.00 56.93 56.21 3d5i s PHE 90 Cb 0.00 -0.61 -0.00 0.00 0.51 0.00 0.00 43.02 42.92 3d5i s PHE 90 CO -0.02 -0.01 -0.24 -0.65 0.70 0.00 0.00 175.22 175.00 3d5i s GLN 91 N -0.55 2.76 -0.06 0.44 -0.21 -0.42 -4.24 119.66 117.38 3d5i s GLN 91 Ca 0.02 -0.88 -0.30 0.00 0.02 0.00 0.00 55.36 54.23 3d5i s GLN 91 Cb -0.05 -2.20 -0.03 0.00 1.00 0.00 0.00 33.01 31.72 3d5i s GLN 91 CO 0.00 0.27 1.24 -2.00 -2.12 0.00 0.00 175.29 172.68 3d5i s GLU 92 N 0.11 4.33 -0.11 2.91 2.12 -0.02 -1.15 118.70 126.89 3d5i s GLU 92 Ca -0.11 1.72 -0.30 0.00 0.36 0.00 0.00 54.97 56.64 3d5i s GLU 92 Cb -0.16 -3.58 -0.02 0.00 0.26 0.00 0.00 34.13 30.64 3d5i s GLU 92 CO 0.06 -0.49 1.09 0.42 -0.54 0.00 0.00 175.26 175.80 3d5i s ILE 93 N 2.37 4.57 -0.47 -3.70 1.01 -0.32 -2.06 121.20 122.60 3d5i s ILE 93 Ca 0.57 1.86 -0.21 0.00 0.00 0.00 0.00 60.65 62.87 3d5i s ILE 93 Cb -0.25 -4.20 0.03 0.00 0.01 0.00 0.00 42.46 38.05 3d5i s ILE 93 CO 0.22 -0.03 0.70 -0.62 0.00 0.00 0.00 174.94 175.20 3d5i s ASP 94 N 1.29 6.31 0.00 3.58 2.15 0.10 -4.66 116.67 125.45 3d5i s ASP 94 Ca 0.51 -0.44 0.22 0.00 0.43 0.00 0.00 52.55 53.27 3d5i s ASP 94 Cb -0.20 -2.34 0.96 0.00 -0.30 0.00 0.00 42.92 41.04 3d5i s ASP 94 CO 0.17 -0.88 1.72 -0.81 -0.17 0.00 0.00 175.17 175.20 3d5i n PRO 95 N 6.46 0.00 -0.18 4.34 -0.04 -1.26 -1.98 135.00 142.35 3d5i n PRO 95 Ca -0.02 0.11 0.11 0.00 -0.04 0.00 0.00 63.50 63.67 3d5i n PRO 95 Cb 0.47 -1.50 0.26 0.00 -0.04 0.00 0.00 33.50 32.70 3d5i n PRO 95 CO 0.00 0.00 0.00 2.89 -0.04 0.00 0.00 175.50 178.35 3d5i n ARG 96 N -1.50 2.27 0.00 0.54 0.00 -1.26 -4.86 116.66 111.85 3d5i n ARG 96 Ca 0.05 -1.93 0.00 0.00 -0.00 0.00 0.00 57.85 55.97 3d5i n ARG 96 Cb 0.26 -1.47 0.00 0.00 -0.00 0.00 0.00 32.46 31.25 3d5i n ARG 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.63 177.63