#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3f6o s ALA 2 N 0.00 2.33 0.53 -5.12 0.00 -1.26 -4.96 121.76 113.28 3f6o s ALA 2 Ca 0.00 1.17 -0.20 0.00 0.00 0.00 0.00 51.96 52.92 3f6o s ALA 2 Cb 0.00 -3.54 -0.08 0.00 0.00 0.00 0.00 23.12 19.50 3f6o s ALA 2 CO 0.00 -1.64 0.84 1.04 0.00 0.00 0.00 175.76 176.00 3f6o n GLN 3 N -2.03 0.92 -1.86 0.00 6.02 -1.26 -4.92 117.38 114.26 3f6o n GLN 3 Ca 0.15 0.35 -0.40 0.00 -0.01 0.00 0.00 57.00 57.09 3f6o n GLN 3 Cb 0.48 -1.97 0.00 0.00 1.02 0.00 0.00 30.24 29.78 3f6o n GLN 3 CO 0.00 0.00 0.00 0.71 -1.01 0.00 0.00 177.06 176.76 3f6o s TYR 4 N -1.49 2.60 0.34 1.08 2.02 -1.26 -4.91 117.35 115.73 3f6o s TYR 4 Ca 0.69 1.26 0.04 0.00 -0.37 0.00 0.00 57.07 58.70 3f6o s TYR 4 Cb -0.48 -3.91 0.62 0.00 -0.40 0.00 0.00 41.96 37.80 3f6o s TYR 4 CO 0.53 -2.76 1.89 -1.00 -1.57 0.00 0.00 175.55 172.64 3f6o h PRO 5 N 2.70 0.53 0.00 -1.71 0.13 -2.01 -3.03 132.00 128.62 3f6o h PRO 5 Ca -0.51 -0.11 -0.01 0.00 -0.87 0.00 0.00 66.00 64.51 3f6o h PRO 5 Cb 1.25 -0.08 -0.00 0.00 0.13 0.00 0.00 31.00 32.30 3f6o h PRO 5 CO 0.63 0.54 -0.07 1.05 -0.23 0.00 0.00 178.00 179.92 3f6o h GLU 6 N 0.52 0.00 -0.54 0.86 9.09 -2.01 -0.60 114.58 121.90 3f6o h GLU 6 Ca 0.11 0.00 -0.10 0.00 0.05 0.00 0.00 59.36 59.42 3f6o h GLU 6 Cb 0.29 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 27.37 3f6o h GLU 6 CO 0.01 0.07 -0.07 1.96 0.05 0.00 0.00 179.01 181.02 3f6o h GLN 7 N 0.00 0.99 -0.01 1.06 1.08 -1.92 -3.28 115.11 113.04 3f6o h GLN 7 Ca -0.00 -0.35 -0.19 0.00 -1.45 0.00 0.00 58.65 56.66 3f6o h GLN 7 Cb 0.13 -0.07 -0.01 0.00 -0.05 0.00 0.00 27.48 27.48 3f6o h GLN 7 CO 0.01 1.03 -0.83 -0.07 -0.95 0.00 0.00 178.83 178.02 3f6o h LEU 8 N 0.86 0.22 -0.30 1.46 3.38 -1.24 -3.26 115.31 116.44 3f6o h LEU 8 Ca 0.14 -0.17 0.07 0.00 0.09 0.00 0.00 57.88 58.01 3f6o h LEU 8 Cb 0.63 -0.07 -0.08 0.00 0.09 0.00 0.00 40.66 41.23 3f6o h LEU 8 CO 0.04 0.95 -0.24 0.78 0.09 0.00 0.00 178.44 180.07 3f6o h ASN 9 N 0.10 -0.78 0.19 -0.43 2.35 -1.41 -1.33 115.58 114.28 3f6o h ASN 9 Ca -0.03 0.15 -0.15 0.00 -0.55 0.00 0.00 56.30 55.72 3f6o h ASN 9 Cb 1.44 0.38 -0.01 0.00 0.05 0.00 0.00 38.32 40.17 3f6o h ASN 9 CO 0.12 -0.27 -0.55 1.23 -1.65 0.00 0.00 177.43 176.32 3f6o h GLY 10 N -0.22 0.42 0.99 2.83 0.00 -1.70 -0.48 103.07 104.91 3f6o h GLY 10 Ca 0.15 -0.48 0.00 0.00 0.00 0.00 0.00 47.33 47.00 3f6o h GLY 10 CO -0.42 0.43 0.07 -2.22 0.00 0.00 0.00 176.54 174.40 3f6o h ILE 11 N 0.29 1.03 -0.21 2.60 2.04 -1.52 -1.60 117.51 120.15 3f6o h ILE 11 Ca 0.00 -0.07 -0.17 0.00 1.00 0.00 0.00 64.86 65.62 3f6o h ILE 11 Cb 1.06 0.89 -0.00 0.00 -0.74 0.00 0.00 36.82 38.02 3f6o h ILE 11 CO 0.09 0.03 -0.58 -0.26 0.00 0.00 0.00 178.15 177.44 3f6o h PHE 12 N 0.14 0.84 -0.62 1.37 0.04 -1.18 -3.06 116.94 114.46 3f6o h PHE 12 Ca 0.04 -0.31 0.04 0.00 2.80 0.00 0.00 57.97 60.54 3f6o h PHE 12 Cb -0.01 -0.15 -0.04 0.00 2.20 0.00 0.00 35.95 37.95 3f6o h PHE 12 CO -0.07 1.08 0.41 0.37 -0.60 0.00 0.00 178.31 179.50 3f6o h GLN 13 N 0.50 0.67 -0.81 1.51 5.75 -0.97 -1.79 115.11 119.97 3f6o h GLN 13 Ca 0.00 -0.04 -0.01 0.00 -0.15 0.00 0.00 58.65 58.45 3f6o h GLN 13 Cb 1.15 -0.15 -0.04 0.00 1.07 0.00 0.00 27.48 29.51 3f6o h GLN 13 CO 0.12 0.44 0.45 0.00 -2.65 0.00 0.00 178.83 177.19 3f6o h ALA 14 N 1.65 1.04 0.00 3.38 0.00 -1.19 -2.38 119.26 121.75 3f6o h ALA 14 Ca 0.26 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 55.05 3f6o h ALA 14 Cb 0.15 -0.32 0.00 0.00 0.00 0.00 0.00 17.79 17.62 3f6o h ALA 14 CO -0.07 0.54 0.00 1.28 0.00 0.00 0.00 179.25 181.00 3f6o n LEU 15 N -4.42 0.02 0.16 0.00 4.77 -0.70 -3.55 117.00 113.30 3f6o n LEU 15 Ca 0.08 0.50 0.13 0.00 -0.03 0.00 0.00 56.01 56.69 3f6o n LEU 15 Cb 0.09 -0.50 0.51 0.00 -2.33 0.00 0.00 43.42 41.19 3f6o n LEU 15 CO 0.38 -0.13 0.89 0.00 -1.33 0.00 0.00 177.39 177.20 3f6o h ALA 16 N 2.75 1.00 -3.19 -1.18 0.00 -1.14 -3.44 119.26 114.05 3f6o h ALA 16 Ca 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 54.91 54.29 3f6o h ALA 16 Cb 0.39 0.00 -0.13 0.00 0.00 0.00 0.00 17.79 18.05 3f6o h ALA 16 CO 0.00 0.00 -0.52 0.34 0.00 0.00 0.00 179.25 179.07 3f6o s ASP 17 N -4.65 6.00 0.32 0.00 2.15 -1.23 -5.01 116.67 114.24 3f6o s ASP 17 Ca 0.04 0.21 0.09 0.00 0.43 0.00 0.00 52.55 53.32 3f6o s ASP 17 Cb 0.09 -2.02 0.53 0.00 -0.30 0.00 0.00 42.92 41.22 3f6o s ASP 17 CO 0.46 0.22 1.74 1.55 -0.17 0.00 0.00 175.17 178.96 3f6o h PRO 18 N 6.40 0.16 -0.20 4.34 0.13 -1.92 -1.26 132.00 139.65 3f6o h PRO 18 Ca -0.42 -0.07 -0.01 0.00 -0.87 0.00 0.00 66.00 64.63 3f6o h PRO 18 Cb 1.17 -0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.29 3f6o h PRO 18 CO 0.71 0.54 0.10 1.15 -0.23 0.00 0.00 178.00 180.27 3f6o h THR 19 N 0.13 1.13 -0.57 1.56 2.02 -1.97 -0.92 112.91 114.30 3f6o h THR 19 Ca 0.01 -0.37 -0.03 0.00 0.77 0.00 0.00 66.41 66.80 3f6o h THR 19 Cb 0.78 1.01 -0.03 0.00 -1.74 0.00 0.00 68.15 68.17 3f6o h THR 19 CO 0.06 0.12 0.25 0.03 0.37 0.00 0.00 175.52 176.35 3f6o h ARG 20 N 0.19 0.84 -0.88 6.66 3.08 -1.81 -0.18 114.38 122.28 3f6o h ARG 20 Ca 0.07 -0.14 -0.01 0.00 0.07 0.00 0.00 59.98 59.97 3f6o h ARG 20 Cb 0.11 -0.14 -0.04 0.00 0.08 0.00 0.00 29.97 29.98 3f6o h ARG 20 CO -0.01 0.71 0.52 0.00 -1.07 0.00 0.00 179.97 180.12 3f6o h ARG 21 N 0.78 1.20 -0.58 0.04 3.08 -1.16 -1.08 114.38 116.66 3f6o h ARG 21 Ca 0.19 -0.11 -0.05 0.00 0.07 0.00 0.00 59.98 60.08 3f6o h ARG 21 Cb 0.17 -0.25 -0.02 0.00 0.08 0.00 0.00 29.97 29.94 3f6o h ARG 21 CO -0.02 0.84 0.15 0.00 -1.07 0.00 0.00 179.97 179.87 3f6o h ALA 22 N 1.36 0.76 -0.38 0.04 0.00 -0.71 -0.68 119.26 119.65 3f6o h ALA 22 Ca 0.32 -0.22 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 3f6o h ALA 22 Cb -0.04 -0.22 -0.02 0.00 0.00 0.00 0.00 17.79 17.51 3f6o h ALA 22 CO -0.06 0.45 0.19 0.28 0.00 0.00 0.00 179.25 180.12 3f6o h VAL 23 N 0.82 1.16 -0.80 0.00 2.07 -0.81 -1.47 116.25 117.23 3f6o h VAL 23 Ca 0.18 -0.45 -0.01 0.00 0.82 0.00 0.00 66.70 67.24 3f6o h VAL 23 Cb 0.33 0.76 -0.04 0.00 -1.52 0.00 0.00 31.29 30.83 3f6o h VAL 23 CO 0.00 0.17 0.45 -0.07 0.02 0.00 0.00 177.57 178.14 3f6o h LEU 24 N 0.48 0.98 -0.73 2.57 3.38 -0.96 -0.43 115.31 120.59 3f6o h LEU 24 Ca 0.13 -0.07 0.03 0.00 0.09 0.00 0.00 57.88 58.06 3f6o h LEU 24 Cb 0.10 -0.25 -0.05 0.00 0.09 0.00 0.00 40.66 40.55 3f6o h LEU 24 CO -0.02 0.78 0.45 1.23 0.09 0.00 0.00 178.44 180.97 3f6o h GLY 25 N 1.14 1.05 0.82 0.83 0.00 -0.84 -0.17 103.07 105.90 3f6o h GLY 25 Ca 0.28 -0.34 -0.03 0.00 0.00 0.00 0.00 47.33 47.24 3f6o h GLY 25 CO -0.05 0.28 -0.01 -0.09 0.00 0.00 0.00 176.54 176.68 3f6o h ARG 26 N 0.88 0.36 0.00 4.80 9.65 -0.78 -3.02 114.38 126.27 3f6o h ARG 26 Ca 0.29 -0.12 0.00 0.00 -1.10 0.00 0.00 59.98 59.06 3f6o h ARG 26 Cb 0.03 -0.03 0.00 0.00 -1.39 0.00 0.00 29.97 28.58 3f6o h ARG 26 CO -0.12 0.57 0.00 -0.07 2.80 0.00 0.00 179.97 183.15 3f6o h LEU 27 N 0.11 0.00 -1.56 3.80 3.38 -0.70 -0.87 115.31 119.47 3f6o h LEU 27 Ca 0.06 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.98 3f6o h LEU 27 Cb 0.41 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.16 3f6o h LEU 27 CO 0.01 0.00 -0.21 0.28 0.09 0.00 0.00 178.44 178.61 3f6o h SER 28 N 0.00 0.02 1.26 -0.43 0.02 -0.90 -2.06 113.55 111.45 3f6o h SER 28 Ca 0.00 -0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.95 3f6o h SER 28 Cb 0.38 -0.00 0.00 0.00 0.14 0.00 0.00 62.40 62.91 3f6o h SER 28 CO 0.00 0.23 0.00 0.54 -1.14 0.00 0.00 176.83 176.46 3f6o n ARG 29 N -4.28 0.25 0.00 3.45 1.74 -0.33 -5.01 116.66 112.48 3f6o n ARG 29 Ca -0.02 0.29 0.00 0.00 -0.77 0.00 0.00 57.85 57.35 3f6o n ARG 29 Cb 0.27 -1.84 0.00 0.00 -1.02 0.00 0.00 32.46 29.87 3f6o n ARG 29 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3f6o n GLY 30 N 0.90 2.70 3.70 -0.13 0.00 -0.78 -5.14 105.19 106.44 3f6o n GLY 30 Ca 0.04 -1.75 -0.29 0.00 0.00 0.00 0.00 46.02 44.03 3f6o n GLY 30 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 3f6o s PRO 31 N -1.80 0.77 0.03 1.61 0.04 -1.26 -4.26 135.00 130.14 3f6o s PRO 31 Ca 0.00 0.60 -0.27 0.00 0.04 0.00 0.00 61.00 61.36 3f6o s PRO 31 Cb 0.00 -1.77 0.09 0.00 0.04 0.00 0.00 34.50 32.86 3f6o s PRO 31 CO 0.00 -2.52 0.80 0.00 0.04 0.00 0.00 177.00 175.32 3f6o s ALA 32 N -2.98 -1.76 0.49 8.56 0.00 -0.83 -5.00 121.76 120.23 3f6o s ALA 32 Ca 0.64 0.91 -0.09 0.00 0.00 0.00 0.00 51.96 53.42 3f6o s ALA 32 Cb -0.18 0.48 -0.05 0.00 0.00 0.00 0.00 23.12 23.37 3f6o s ALA 32 CO 0.57 -0.68 0.85 0.95 0.00 0.00 0.00 175.76 177.45 3f6o s THR 33 N -3.11 4.80 0.26 0.00 -4.23 -1.26 0.14 115.64 112.24 3f6o s THR 33 Ca 0.03 0.54 -0.02 0.00 -1.18 0.00 0.00 61.69 61.06 3f6o s THR 33 Cb -0.01 -3.82 0.24 0.00 1.34 0.00 0.00 72.50 70.25 3f6o s THR 33 CO -0.09 -0.81 1.79 0.58 -0.54 0.00 0.00 174.62 175.55 3f6o h VAL 34 N 0.40 0.83 -0.38 2.29 2.07 -1.61 -1.47 116.25 118.37 3f6o h VAL 34 Ca -0.46 -0.26 -0.07 0.00 0.82 0.00 0.00 66.70 66.73 3f6o h VAL 34 Cb 1.20 0.01 -0.02 0.00 -1.52 0.00 0.00 31.29 30.96 3f6o h VAL 34 CO 0.62 0.14 -0.07 0.77 0.02 0.00 0.00 177.57 179.05 3f6o h SER 35 N 0.75 0.62 -0.14 0.57 4.64 -1.94 0.38 113.55 118.43 3f6o h SER 35 Ca 0.45 -0.16 -0.02 0.00 -0.47 0.00 0.00 61.79 61.59 3f6o h SER 35 Cb 0.53 -0.17 -0.01 0.00 -0.31 0.00 0.00 62.40 62.45 3f6o h SER 35 CO -0.30 0.74 0.02 -0.08 -0.87 0.00 0.00 176.83 176.34 3f6o h GLU 36 N 0.60 0.23 -0.15 4.77 4.81 -1.87 -3.15 114.58 119.82 3f6o h GLU 36 Ca 0.11 -0.06 -0.04 0.00 -0.13 0.00 0.00 59.36 59.24 3f6o h GLU 36 Cb 0.48 -0.03 -0.01 0.00 0.63 0.00 0.00 28.75 29.83 3f6o h GLU 36 CO 0.03 0.42 -0.08 -0.07 -0.73 0.00 0.00 179.01 178.58 3f6o h LEU 37 N 0.01 0.20 -0.59 1.64 3.38 -0.53 -2.97 115.31 116.45 3f6o h LEU 37 Ca 0.04 -0.03 -0.08 0.00 0.09 0.00 0.00 57.88 57.90 3f6o h LEU 37 Cb 0.30 -0.05 -0.01 0.00 0.09 0.00 0.00 40.66 40.98 3f6o h LEU 37 CO 0.00 0.31 -0.40 0.00 0.09 0.00 0.00 178.44 178.45 3f6o h ALA 38 N 1.72 0.86 -0.81 1.53 0.00 -0.92 -3.37 119.26 118.26 3f6o h ALA 38 Ca 0.05 -0.36 0.19 0.00 0.00 0.00 0.00 54.91 54.79 3f6o h ALA 38 Cb 0.28 -0.06 -0.12 0.00 0.00 0.00 0.00 17.79 17.88 3f6o h ALA 38 CO 0.01 0.50 0.22 0.87 0.00 0.00 0.00 179.25 180.86 3f6o h LYS 39 N 0.00 0.26 0.00 0.00 1.57 -1.48 -1.58 116.57 115.34 3f6o h LYS 39 Ca -0.00 -0.02 0.00 0.00 -1.87 0.00 0.00 60.65 58.76 3f6o h LYS 39 Cb 1.07 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.32 3f6o h LYS 39 CO 0.05 0.17 0.00 -2.30 -0.57 0.00 0.00 179.45 176.81 3f6o n PRO 40 N -5.17 0.05 -4.66 3.15 -0.02 -1.26 -4.80 135.00 122.29 3f6o n PRO 40 Ca 0.18 0.26 -0.33 0.00 -2.02 0.00 0.00 63.50 61.58 3f6o n PRO 40 Cb 0.56 -1.50 -0.13 0.00 -0.02 0.00 0.00 33.50 32.41 3f6o n PRO 40 CO 0.00 0.00 0.00 -0.06 1.98 0.00 0.00 175.50 177.42 3f6o s PHE 41 N -2.87 2.88 -1.15 6.00 0.08 -0.59 -5.03 117.98 117.29 3f6o s PHE 41 Ca 0.07 -0.33 -0.11 0.00 0.12 0.00 0.00 56.93 56.68 3f6o s PHE 41 Cb 0.08 -1.81 0.23 0.00 -0.57 0.00 0.00 43.02 40.95 3f6o s PHE 41 CO 0.21 0.02 1.25 -0.51 -0.10 0.00 0.00 175.22 176.09 3f6o s ASP 42 N -0.07 7.21 0.08 1.36 1.01 -1.26 -4.91 116.67 120.08 3f6o s ASP 42 Ca -0.01 -3.33 -0.11 0.00 0.71 0.00 0.00 52.55 49.81 3f6o s ASP 42 Cb -0.14 -2.29 0.01 0.00 1.01 0.00 0.00 42.92 41.51 3f6o s ASP 42 CO 0.03 -0.49 0.26 0.00 0.21 0.00 0.00 175.17 175.18 3f6o s MET 43 N -0.01 0.85 0.56 8.23 0.23 -1.26 -5.15 119.30 122.75 3f6o s MET 43 Ca 0.36 -0.76 -0.18 0.00 -1.03 0.00 0.00 55.69 54.08 3f6o s MET 43 Cb -0.07 0.36 -0.05 0.00 -1.53 0.00 0.00 34.83 33.54 3f6o s MET 43 CO -0.04 -0.28 1.11 0.00 -2.03 0.00 0.00 175.02 173.77 3f6o s ALA 44 N -3.36 2.68 0.27 3.16 0.00 -1.26 -4.84 121.76 118.41 3f6o s ALA 44 Ca 0.01 0.70 -0.01 0.00 0.00 0.00 0.00 51.96 52.67 3f6o s ALA 44 Cb 0.02 -3.33 0.51 0.00 0.00 0.00 0.00 23.12 20.33 3f6o s ALA 44 CO -0.08 -0.79 1.80 1.25 0.00 0.00 0.00 175.76 177.93 3f6o h LEU 45 N 0.98 0.73 -0.78 0.00 5.85 -1.99 -1.42 115.31 118.68 3f6o h LEU 45 Ca -0.49 0.06 0.10 0.00 0.84 0.00 0.00 57.88 58.39 3f6o h LEU 45 Cb 1.25 -0.07 -0.07 0.00 0.37 0.00 0.00 40.66 42.13 3f6o h LEU 45 CO 0.57 0.37 0.42 -0.65 -0.34 0.00 0.00 178.44 178.81 3f6o h PRO 46 N 0.81 0.68 -0.57 5.25 0.11 -1.99 0.27 132.00 136.56 3f6o h PRO 46 Ca 0.46 -0.04 -0.07 0.00 0.11 0.00 0.00 66.00 66.46 3f6o h PRO 46 Cb 0.53 -0.15 -0.02 0.00 0.11 0.00 0.00 31.00 31.46 3f6o h PRO 46 CO -0.30 0.45 0.08 0.77 -0.21 0.00 0.00 178.00 178.79 3f6o h SER 47 N 0.70 0.89 -0.46 -2.05 0.02 -1.66 -2.38 113.55 108.60 3f6o h SER 47 Ca 0.39 -0.20 -0.11 0.00 -0.84 0.00 0.00 61.79 61.03 3f6o h SER 47 Cb 0.39 -0.23 -0.01 0.00 0.14 0.00 0.00 62.40 62.69 3f6o h SER 47 CO -0.27 0.90 -0.15 0.15 -1.14 0.00 0.00 176.83 176.33 3f6o h PHE 48 N 0.88 1.03 -0.34 3.45 3.57 -0.51 -2.89 116.94 122.12 3f6o h PHE 48 Ca 0.18 -0.23 0.06 0.00 3.53 0.00 0.00 57.97 61.50 3f6o h PHE 48 Cb 0.41 -0.25 -0.02 0.00 2.79 0.00 0.00 35.95 38.88 3f6o h PHE 48 CO 0.03 1.02 0.23 0.52 -2.23 0.00 0.00 178.31 177.87 3f6o h MET 49 N 0.75 0.20 -1.00 1.11 2.86 -0.27 -0.82 114.93 117.76 3f6o h MET 49 Ca 0.11 -0.01 0.01 0.00 -2.06 0.00 0.00 59.70 57.75 3f6o h MET 49 Cb 0.70 -0.04 -0.05 0.00 0.06 0.00 0.00 31.60 32.27 3f6o h MET 49 CO 0.05 0.13 0.66 0.87 1.06 0.00 0.00 176.91 179.69 3f6o h LYS 50 N 0.20 1.32 -0.18 1.72 1.57 -1.21 0.35 116.57 120.34 3f6o h LYS 50 Ca 0.15 -0.08 -0.06 0.00 -1.87 0.00 0.00 60.65 58.79 3f6o h LYS 50 Cb 0.34 -0.30 -0.00 0.00 0.08 0.00 0.00 32.23 32.35 3f6o h LYS 50 CO -0.03 0.87 -0.11 0.45 -0.57 0.00 0.00 179.45 180.06 3f6o h HIS 51 N 1.36 0.45 -0.33 -1.35 3.86 -1.19 -1.35 115.15 116.59 3f6o h HIS 51 Ca 0.37 -0.12 0.04 0.00 -1.16 0.00 0.00 60.37 59.50 3f6o h HIS 51 Cb -0.16 -0.10 -0.04 0.00 1.06 0.00 0.00 27.41 28.17 3f6o h HIS 51 CO -0.00 0.72 0.09 0.82 0.86 0.00 0.00 177.93 180.42 3f6o h ILE 52 N 0.06 0.87 -0.84 2.45 1.08 -1.18 -0.65 117.51 119.29 3f6o h ILE 52 Ca 0.04 -0.07 -0.03 0.00 -0.39 0.00 0.00 64.86 64.40 3f6o h ILE 52 Cb 0.62 0.63 -0.04 0.00 -3.07 0.00 0.00 36.82 34.96 3f6o h ILE 52 CO 0.03 0.04 0.40 0.45 -0.69 0.00 0.00 178.15 178.38 3f6o h HIS 53 N 0.21 1.23 -0.46 1.37 3.86 -0.90 -0.65 115.15 119.81 3f6o h HIS 53 Ca 0.15 -0.06 -0.05 0.00 -1.16 0.00 0.00 60.37 59.25 3f6o h HIS 53 Cb 0.15 -0.38 -0.02 0.00 1.06 0.00 0.00 27.41 28.22 3f6o h HIS 53 CO -0.16 0.89 0.11 0.35 0.86 0.00 0.00 177.93 179.98 3f6o h PHE 54 N 1.21 0.77 -0.86 2.45 3.57 -0.93 0.78 116.94 123.93 3f6o h PHE 54 Ca 0.29 -0.09 0.03 0.00 3.53 0.00 0.00 57.97 61.73 3f6o h PHE 54 Cb 0.13 -0.22 -0.05 0.00 2.79 0.00 0.00 35.95 38.60 3f6o h PHE 54 CO 0.02 0.71 0.55 -0.07 -2.23 0.00 0.00 178.31 177.29 3f6o h LEU 55 N 0.61 0.92 -0.10 0.59 3.38 -0.69 -0.66 115.31 119.36 3f6o h LEU 55 Ca 0.14 -0.01 -0.06 0.00 0.09 0.00 0.00 57.88 58.05 3f6o h LEU 55 Cb 0.32 -0.21 0.00 0.00 0.09 0.00 0.00 40.66 40.87 3f6o h LEU 55 CO 0.00 0.63 -0.18 -0.08 0.09 0.00 0.00 178.44 178.90 3f6o h GLU 56 N 1.08 0.30 -0.75 1.13 4.81 -0.82 -0.55 114.58 119.77 3f6o h GLU 56 Ca 0.34 -0.19 -0.01 0.00 -0.13 0.00 0.00 59.36 59.38 3f6o h GLU 56 Cb 0.01 0.02 -0.04 0.00 0.63 0.00 0.00 28.75 29.37 3f6o h GLU 56 CO -0.12 0.77 0.43 -0.44 -0.73 0.00 0.00 179.01 178.93 3f6o h ASP 57 N -0.14 0.91 0.15 1.04 3.32 -0.67 -1.32 116.42 119.69 3f6o h ASP 57 Ca 0.01 -0.06 0.00 0.00 0.02 0.00 0.00 57.03 57.00 3f6o h ASP 57 Cb 0.75 -0.23 0.00 0.00 0.22 0.00 0.00 39.33 40.08 3f6o h ASP 57 CO 0.04 0.71 -0.01 -1.54 -1.72 0.00 0.00 179.24 176.72 3f6o n SER 58 N -4.37 0.14 0.00 6.45 3.41 -0.27 -4.93 113.62 114.05 3f6o n SER 58 Ca 0.08 -0.82 0.00 0.00 -0.26 0.00 0.00 58.87 57.86 3f6o n SER 58 Cb 0.08 -0.07 0.00 0.00 -0.26 0.00 0.00 64.21 63.96 3f6o n SER 58 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3f6o n GLY 59 N 1.09 0.74 0.13 5.00 0.00 -0.50 -4.59 105.19 107.07 3f6o n GLY 59 Ca 0.21 0.00 -0.03 0.00 0.00 0.00 0.00 46.02 46.20 3f6o n GLY 59 CO 0.00 0.00 0.00 1.49 0.00 0.00 0.00 173.32 174.81 3f6o h TRP 60 N 0.00 0.07 -3.94 1.61 4.06 -1.32 -3.42 115.95 113.01 3f6o h TRP 60 Ca 0.00 -0.03 -0.24 0.00 2.06 0.00 0.00 58.89 60.68 3f6o h TRP 60 Cb 0.00 -0.01 -0.15 0.00 -1.00 0.00 0.00 29.16 28.00 3f6o h TRP 60 CO 0.00 0.71 -0.67 0.96 -3.56 0.00 0.00 178.44 175.88 3f6o s ILE 61 N -3.52 0.54 0.02 1.49 -4.36 -1.11 -0.54 121.20 113.71 3f6o s ILE 61 Ca -0.02 -1.94 0.09 0.00 -0.26 0.00 0.00 60.65 58.52 3f6o s ILE 61 Cb 0.12 -1.95 -0.02 0.00 1.25 0.00 0.00 42.46 41.85 3f6o s ILE 61 CO 0.78 -0.61 -0.26 -0.13 0.24 0.00 0.00 174.94 174.96 3f6o s ARG 62 N -3.92 1.89 0.16 0.37 0.52 0.45 -4.32 118.95 114.11 3f6o s ARG 62 Ca 0.20 -1.01 0.06 0.00 -0.52 0.00 0.00 55.73 54.45 3f6o s ARG 62 Cb 0.06 -1.96 -0.04 0.00 0.52 0.00 0.00 34.95 33.53 3f6o s ARG 62 CO 0.00 0.52 -0.13 0.95 0.02 0.00 0.00 175.30 176.67 3f6o s THR 63 N -0.71 1.42 -0.10 0.02 -4.23 -1.26 -0.51 115.64 110.26 3f6o s THR 63 Ca 0.11 -2.06 -0.05 0.00 -1.18 0.00 0.00 61.69 58.51 3f6o s THR 63 Cb -0.10 -1.87 0.05 0.00 1.34 0.00 0.00 72.50 71.92 3f6o s THR 63 CO 0.01 -0.63 0.23 -2.28 -0.54 0.00 0.00 174.62 171.41 3f6o s HIS 64 N -2.97 -0.31 -0.18 3.99 5.04 0.09 -4.97 115.29 115.97 3f6o s HIS 64 Ca 0.17 0.76 -0.09 0.00 -1.54 0.00 0.00 55.06 54.37 3f6o s HIS 64 Cb -0.00 -0.00 -0.05 0.00 0.04 0.00 0.00 32.58 32.57 3f6o s HIS 64 CO 0.03 -0.24 0.11 0.21 -2.34 0.00 0.00 174.74 172.51 3f6o s LYS 65 N 1.48 4.02 -0.19 2.88 2.20 -1.26 -0.18 119.74 128.70 3f6o s LYS 65 Ca -0.07 -0.24 -0.04 0.00 -0.36 0.00 0.00 55.97 55.26 3f6o s LYS 65 Cb -0.11 -3.33 0.06 0.00 -1.51 0.00 0.00 37.83 32.94 3f6o s LYS 65 CO -0.08 0.36 0.07 -1.14 -0.36 0.00 0.00 175.35 174.20 3f6o s GLN 66 N 0.17 0.36 6.77 4.03 2.00 0.50 -5.00 119.66 128.49 3f6o s GLN 66 Ca 0.08 -0.28 0.00 0.00 -2.00 0.00 0.00 55.36 53.16 3f6o s GLN 66 Cb -0.11 -1.94 0.00 0.00 0.80 0.00 0.00 33.01 31.75 3f6o s GLN 66 CO -0.01 -0.68 0.00 0.41 -0.50 0.00 0.00 175.29 174.51 3f6o n GLY 67 N 5.16 1.64 0.89 2.59 0.00 -1.26 -2.37 105.19 111.84 3f6o n GLY 67 Ca -0.08 -0.46 0.10 0.00 0.00 0.00 0.00 46.02 45.59 3f6o n GLY 67 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 3f6o n ARG 68 N 12.82 2.15 -4.23 1.61 0.00 -1.26 -4.90 116.66 122.85 3f6o n ARG 68 Ca 0.00 -1.75 -0.34 0.00 -0.00 0.00 0.00 57.85 55.76 3f6o n ARG 68 Cb 0.00 -1.44 -0.12 0.00 -0.00 0.00 0.00 32.46 30.90 3f6o n ARG 68 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.63 177.71 3f6o s VAL 69 N -1.56 4.10 -0.24 8.89 1.01 -1.00 -5.05 120.40 126.55 3f6o s VAL 69 Ca 0.35 -0.28 0.02 0.00 0.00 0.00 0.00 61.98 62.08 3f6o s VAL 69 Cb 0.20 -2.82 0.05 0.00 0.00 0.00 0.00 36.38 33.80 3f6o s VAL 69 CO 0.28 0.47 -0.13 -0.60 0.00 0.00 0.00 175.10 175.12 3f6o s ARG 70 N 0.54 2.41 0.20 2.72 3.52 -1.26 -0.37 118.95 126.72 3f6o s ARG 70 Ca -0.01 -1.23 -0.16 0.00 -0.13 0.00 0.00 55.73 54.20 3f6o s ARG 70 Cb -0.14 -2.83 -0.08 0.00 -1.56 0.00 0.00 34.95 30.34 3f6o s ARG 70 CO 0.02 -0.49 0.64 0.95 -0.81 0.00 0.00 175.30 175.60 3f6o s THR 71 N 1.15 4.73 0.01 4.11 -4.23 0.75 -1.45 115.64 120.70 3f6o s THR 71 Ca -0.06 0.99 0.05 0.00 -1.18 0.00 0.00 61.69 61.49 3f6o s THR 71 Cb -0.18 -3.76 -0.02 0.00 1.34 0.00 0.00 72.50 69.88 3f6o s THR 71 CO -0.07 0.16 -0.16 0.00 -0.54 0.00 0.00 174.62 174.02 3f6o s ALA 73 N -0.55 -0.13 0.50 0.00 0.00 0.33 -1.97 121.76 119.94 3f6o s ALA 73 Ca 0.05 -0.25 -0.20 0.00 0.00 0.00 0.00 51.96 51.56 3f6o s ALA 73 Cb -0.07 0.08 -0.08 0.00 0.00 0.00 0.00 23.12 23.06 3f6o s ALA 73 CO 0.00 -0.16 1.06 -1.50 0.00 0.00 0.00 175.76 175.16 3f6o s ILE 74 N -1.17 3.66 0.09 0.00 2.07 -1.26 -0.41 121.20 124.17 3f6o s ILE 74 Ca -0.13 1.04 0.05 0.00 -1.41 0.00 0.00 60.65 60.20 3f6o s ILE 74 Cb -0.07 -3.42 -0.04 0.00 0.13 0.00 0.00 42.46 39.06 3f6o s ILE 74 CO 0.00 -0.22 -0.03 -1.61 -1.91 0.00 0.00 174.94 171.17 3f6o s GLU 75 N -3.23 2.43 0.01 3.50 0.41 0.30 -4.76 118.70 117.35 3f6o s GLU 75 Ca 0.68 -0.88 0.20 0.00 -0.41 0.00 0.00 54.97 54.57 3f6o s GLU 75 Cb -0.18 -2.47 -0.22 0.00 -1.78 0.00 0.00 34.13 29.48 3f6o s GLU 75 CO 0.21 0.54 0.59 1.63 -0.49 0.00 0.00 175.26 177.74 3f6o n LYS 76 N 0.69 0.65 -0.13 1.61 4.76 -1.26 -4.52 118.16 119.95 3f6o n LYS 76 Ca -0.12 -0.02 -0.04 0.00 -2.87 0.00 0.00 58.31 55.26 3f6o n LYS 76 Cb 0.52 -1.64 0.04 0.00 -1.84 0.00 0.00 35.03 32.11 3f6o n LYS 76 CO 0.00 0.00 0.00 0.93 -1.37 0.00 0.00 177.40 176.96 3f6o h GLU 77 N 0.00 0.16 -0.22 1.97 3.07 -1.96 -1.51 114.58 116.09 3f6o h GLU 77 Ca -0.12 -0.01 0.01 0.00 -0.50 0.00 0.00 59.36 58.74 3f6o h GLU 77 Cb 1.33 -0.04 -0.01 0.00 -0.84 0.00 0.00 28.75 29.19 3f6o h GLU 77 CO 0.01 0.11 0.15 -1.35 -1.40 0.00 0.00 179.01 176.53 3f6o h PRO 78 N 0.16 0.25 -0.74 2.33 0.11 -1.80 -0.33 132.00 131.98 3f6o h PRO 78 Ca 0.21 -0.02 0.05 0.00 0.11 0.00 0.00 66.00 66.36 3f6o h PRO 78 Cb 0.29 -0.06 -0.05 0.00 0.11 0.00 0.00 31.00 31.29 3f6o h PRO 78 CO -0.31 0.17 0.44 0.74 -0.21 0.00 0.00 178.00 178.82 3f6o h PHE 79 N 0.26 0.81 -0.46 0.65 -1.00 -1.54 -1.42 116.94 114.23 3f6o h PHE 79 Ca 0.09 0.03 -0.04 0.00 2.81 0.00 0.00 57.97 60.85 3f6o h PHE 79 Cb 0.03 -0.26 -0.02 0.00 3.61 0.00 0.00 35.95 39.31 3f6o h PHE 79 CO -0.00 0.42 0.13 1.15 -1.61 0.00 0.00 178.31 178.40 3f6o h THR 80 N 0.82 1.23 -0.32 -1.55 2.02 -0.92 -1.11 112.91 113.08 3f6o h THR 80 Ca 0.32 -0.78 0.01 0.00 0.77 0.00 0.00 66.41 66.73 3f6o h THR 80 Cb 0.13 0.86 -0.02 0.00 -1.74 0.00 0.00 68.15 67.38 3f6o h THR 80 CO -0.16 0.28 0.19 0.00 0.37 0.00 0.00 175.52 176.20 3f6o h ALA 81 N 0.99 0.40 0.10 6.16 0.00 -0.74 0.13 119.26 126.30 3f6o h ALA 81 Ca 0.15 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.04 3f6o h ALA 81 Cb 0.29 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.98 3f6o h ALA 81 CO -0.00 -0.17 -0.05 0.28 0.00 0.00 0.00 179.25 179.31 3f6o h VAL 82 N 0.39 0.96 -0.60 0.00 2.07 -1.14 -0.99 116.25 116.94 3f6o h VAL 82 Ca 0.12 -0.21 0.12 0.00 0.82 0.00 0.00 66.70 67.55 3f6o h VAL 82 Cb -0.02 1.09 -0.10 0.00 -1.52 0.00 0.00 31.29 30.75 3f6o h VAL 82 CO -0.05 0.05 0.00 -0.33 0.02 0.00 0.00 177.57 177.27 3f6o h GLU 83 N -0.23 0.12 -0.44 1.57 5.08 -1.09 -0.62 114.58 118.95 3f6o h GLU 83 Ca -0.01 -0.01 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 3f6o h GLU 83 Cb 0.19 -0.03 -0.02 0.00 0.50 0.00 0.00 28.75 29.39 3f6o h GLU 83 CO 0.02 0.08 0.29 0.00 -1.00 0.00 0.00 179.01 178.40 3f6o h ALA 84 N 1.54 0.56 -0.25 3.43 0.00 -0.65 -0.19 119.26 123.70 3f6o h ALA 84 Ca 0.31 -0.03 -0.05 0.00 0.00 0.00 0.00 54.91 55.14 3f6o h ALA 84 Cb 0.50 -0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.10 3f6o h ALA 84 CO -0.51 0.02 -0.05 2.35 0.00 0.00 0.00 179.25 181.06 3f6o h TRP 85 N 0.60 0.54 -0.13 0.00 7.01 -0.72 -2.25 115.95 121.00 3f6o h TRP 85 Ca 0.16 -0.11 0.03 0.00 2.11 0.00 0.00 58.89 61.08 3f6o h TRP 85 Cb -0.07 -0.13 -0.03 0.00 -2.10 0.00 0.00 29.16 26.83 3f6o h TRP 85 CO -0.04 0.69 -0.06 -0.07 -2.79 0.00 0.00 178.44 176.17 3f6o h LEU 86 N 0.23 -0.19 -1.19 0.65 3.38 -0.98 -2.67 115.31 114.54 3f6o h LEU 86 Ca 0.07 0.05 0.05 0.00 0.09 0.00 0.00 57.88 58.13 3f6o h LEU 86 Cb 0.51 0.11 -0.05 0.00 0.09 0.00 0.00 40.66 41.32 3f6o h LEU 86 CO 0.02 -0.08 0.56 0.00 0.09 0.00 0.00 178.44 179.04 3f6o h ALA 87 N 1.07 1.50 -0.69 1.53 0.00 -0.95 -0.55 119.26 121.17 3f6o h ALA 87 Ca 0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 3f6o h ALA 87 Cb 0.15 -0.28 -0.03 0.00 0.00 0.00 0.00 17.79 17.62 3f6o h ALA 87 CO -0.15 0.39 0.39 1.49 0.00 0.00 0.00 179.25 181.37 3f6o h GLU 88 N 1.02 0.96 -0.16 0.00 4.81 -1.10 0.17 114.58 120.27 3f6o h GLU 88 Ca 0.35 -0.11 -0.11 0.00 -0.13 0.00 0.00 59.36 59.36 3f6o h GLU 88 Cb 0.10 -0.19 0.00 0.00 0.63 0.00 0.00 28.75 29.29 3f6o h GLU 88 CO -0.11 0.71 -0.34 1.96 -0.73 0.00 0.00 179.01 180.49 3f6o h GLN 89 N 0.94 0.52 -0.34 1.92 1.08 -1.02 -2.76 115.11 115.46 3f6o h GLN 89 Ca 0.24 -0.34 -0.02 0.00 -1.45 0.00 0.00 58.65 57.09 3f6o h GLN 89 Cb 0.02 0.04 -0.02 0.00 -0.05 0.00 0.00 27.48 27.48 3f6o h GLN 89 CO -0.04 0.95 0.14 1.96 -0.95 0.00 0.00 178.83 180.89 3f6o h GLN 90 N 0.16 0.47 -0.58 1.46 4.20 -1.00 -0.91 115.11 118.91 3f6o h GLN 90 Ca 0.00 -0.06 -0.02 0.00 0.06 0.00 0.00 58.65 58.63 3f6o h GLN 90 Cb 0.94 -0.09 -0.03 0.00 0.30 0.00 0.00 27.48 28.60 3f6o h GLN 90 CO 0.08 0.40 0.27 1.49 -0.67 0.00 0.00 178.83 180.39 3f6o h GLU 91 N 0.48 0.85 -0.66 1.46 4.81 -0.61 -1.20 114.58 119.72 3f6o h GLU 91 Ca 0.12 -0.13 -0.02 0.00 -0.13 0.00 0.00 59.36 59.20 3f6o h GLU 91 Cb 0.10 -0.15 -0.03 0.00 0.63 0.00 0.00 28.75 29.30 3f6o h GLU 91 CO -0.01 0.70 0.33 -0.07 -0.73 0.00 0.00 179.01 179.23 3f6o h LEU 92 N 0.80 0.84 -0.05 1.64 3.38 -1.10 -1.46 115.31 119.36 3f6o h LEU 92 Ca 0.20 -0.12 -0.00 0.00 0.09 0.00 0.00 57.88 58.05 3f6o h LEU 92 Cb 0.14 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.67 3f6o h LEU 92 CO -0.02 0.72 0.02 -0.25 0.09 0.00 0.00 178.44 179.00 3f6o h TRP 93 N 0.90 0.07 0.00 1.13 2.91 -1.06 -3.13 115.95 116.79 3f6o h TRP 93 Ca 0.23 -0.01 0.00 0.00 1.13 0.00 0.00 58.89 60.24 3f6o h TRP 93 Cb 0.09 -0.02 0.00 0.00 -0.51 0.00 0.00 29.16 28.72 3f6o h TRP 93 CO -0.00 0.21 0.00 0.93 -1.03 0.00 0.00 178.44 178.55 3f6o h GLU 94 N -0.08 0.00 -0.34 2.65 4.39 -1.15 -3.06 114.58 116.98 3f6o h GLU 94 Ca 0.02 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.72 3f6o h GLU 94 Cb 0.17 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 28.82 3f6o h GLU 94 CO -0.00 0.00 0.00 -1.13 -1.16 0.00 0.00 179.01 176.72 3f6o n SER 95 N -3.03 2.92 -4.73 1.42 3.41 -0.56 -4.97 113.62 108.08 3f6o n SER 95 Ca 0.02 -1.92 -0.42 0.00 -0.26 0.00 0.00 58.87 56.28 3f6o n SER 95 Cb 0.36 -0.22 -0.01 0.00 -0.26 0.00 0.00 64.21 64.07 3f6o n SER 95 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 3f6o n ARG 96 N 1.14 2.54 0.00 4.33 1.74 -1.16 -5.05 116.66 120.20 3f6o n ARG 96 Ca 0.18 0.90 0.04 0.00 -0.77 0.00 0.00 57.85 58.20 3f6o n ARG 96 Cb 0.52 -2.64 0.03 0.00 -1.02 0.00 0.00 32.46 29.35 3f6o n ARG 96 CO 0.00 0.00 0.00 0.25 -1.52 0.00 0.00 177.63 176.36