#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8g s ILE 3 N 0.00 1.27 -0.18 0.52 -0.00 -1.26 -5.12 121.20 116.43 3i8g s ILE 3 Ca 0.00 -1.91 -0.16 0.00 -0.00 0.00 0.00 60.65 58.58 3i8g s ILE 3 Cb 0.00 -2.18 -0.04 0.00 -0.00 0.00 0.00 42.46 40.24 3i8g s ILE 3 CO 0.00 0.00 0.40 0.42 -0.00 0.00 0.00 174.94 175.76 3i8g s THR 4 N -2.85 5.20 0.48 8.37 -4.23 -1.26 -4.93 115.64 116.42 3i8g s THR 4 Ca 0.11 0.74 0.35 0.00 -1.18 0.00 0.00 61.69 61.71 3i8g s THR 4 Cb 0.01 -3.74 0.55 0.00 1.34 0.00 0.00 72.50 70.66 3i8g s THR 4 CO 0.07 0.27 1.67 0.11 -0.54 0.00 0.00 174.62 176.20 3i8g h LYS 5 N 7.20 0.08 0.19 3.99 1.57 -2.00 0.14 116.57 127.75 3i8g h LYS 5 Ca -0.37 -0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.39 3i8g h LYS 5 Cb 1.16 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.46 3i8g h LYS 5 CO 0.73 0.06 -0.09 0.93 -0.57 0.00 0.00 179.45 180.51 3i8g h GLU 6 N 0.09 -0.24 0.00 3.15 3.07 -2.00 -2.36 114.58 116.29 3i8g h GLU 6 Ca 0.77 0.02 -0.00 0.00 -0.50 0.00 0.00 59.36 59.65 3i8g h GLU 6 Cb 2.66 0.06 -0.00 0.00 -0.84 0.00 0.00 28.75 30.63 3i8g h GLU 6 CO -0.23 -0.14 -0.00 1.49 -1.40 0.00 0.00 179.01 178.73 3i8g h GLU 7 N -0.28 0.00 0.00 2.33 4.81 -1.12 0.46 114.58 120.79 3i8g h GLU 7 Ca -0.03 0.00 -0.17 0.00 -0.13 0.00 0.00 59.36 59.03 3i8g h GLU 7 Cb 0.22 0.00 -0.02 0.00 0.63 0.00 0.00 28.75 29.57 3i8g h GLU 7 CO 0.04 0.00 -0.81 -0.22 -0.73 0.00 0.00 179.01 177.30 3i8g h LYS 8 N 0.00 0.00 -0.11 1.92 3.64 -1.22 -2.95 116.57 117.85 3i8g h LYS 8 Ca -0.00 0.00 -0.16 0.00 -1.27 0.00 0.00 60.65 59.22 3i8g h LYS 8 Cb 0.09 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 31.92 3i8g h LYS 8 CO 0.00 0.81 -0.56 1.96 -2.27 0.00 0.00 179.45 179.39 3i8g h GLN 9 N 0.00 0.58 -0.28 1.90 1.08 0.25 -2.71 115.11 115.92 3i8g h GLN 9 Ca -0.01 -0.47 0.03 0.00 -1.45 0.00 0.00 58.65 56.75 3i8g h GLN 9 Cb 1.44 0.10 -0.04 0.00 -0.05 0.00 0.00 27.48 28.93 3i8g h GLN 9 CO 0.11 1.10 -0.22 -0.22 -0.95 0.00 0.00 178.83 178.64 3i8g h LYS 10 N 0.21 -0.07 -0.34 1.46 1.63 -0.99 1.48 116.57 119.95 3i8g h LYS 10 Ca -0.04 0.00 0.04 0.00 -0.85 0.00 0.00 60.65 59.80 3i8g h LYS 10 Cb 1.20 0.01 -0.06 0.00 -0.60 0.00 0.00 32.23 32.79 3i8g h LYS 10 CO 0.12 -0.04 -0.35 0.28 -3.45 0.00 0.00 179.45 176.00 3i8g h VAL 11 N -0.07 0.00 -0.22 2.00 2.07 -1.56 -0.22 116.25 118.25 3i8g h VAL 11 Ca 0.05 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.60 3i8g h VAL 11 Cb 0.19 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 29.90 3i8g h VAL 11 CO -0.30 0.00 -0.50 0.40 0.02 0.00 0.00 177.57 177.19 3i8g h ILE 12 N -0.19 0.00 0.00 4.57 2.04 -0.96 0.52 117.51 123.49 3i8g h ILE 12 Ca 0.06 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.92 3i8g h ILE 12 Cb 0.34 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.42 3i8g h ILE 12 CO -0.42 0.00 0.00 1.67 0.00 0.00 0.00 178.15 179.40 3i8g n GLN 13 N -5.12 0.74 0.00 2.37 7.27 0.50 0.16 117.38 123.30 3i8g n GLN 13 Ca -0.05 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.02 3i8g n GLN 13 Cb 0.33 -1.13 0.00 0.00 2.41 0.00 0.00 30.24 31.85 3i8g n GLN 13 CO 0.00 0.00 0.00 -1.91 0.07 0.00 0.00 177.06 175.22 3i8g n GLU 14 N 0.86 1.84 0.00 3.69 4.07 0.14 -4.88 120.64 126.36 3i8g n GLU 14 Ca 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 57.16 57.10 3i8g n GLU 14 Cb 0.37 -0.15 0.00 0.00 -0.06 0.00 0.00 31.44 31.60 3i8g n GLU 14 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 3i8g n PHE 15 N 0.00 0.00 -1.64 4.31 3.01 0.16 -5.02 117.46 118.28 3i8g n PHE 15 Ca 0.00 0.00 -0.39 0.00 1.01 0.00 0.00 57.45 58.07 3i8g n PHE 15 Cb 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 39.48 39.50 3i8g n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3i8g n ALA 16 N -1.22 0.51 0.09 4.37 0.00 0.12 -4.48 120.51 119.90 3i8g n ALA 16 Ca 0.00 0.13 -0.14 0.00 0.00 0.00 0.00 53.44 53.44 3i8g n ALA 16 Cb 0.00 -2.15 -0.09 0.00 0.00 0.00 0.00 19.45 17.21 3i8g n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i8g h ARG 17 N 1.19 0.28 -3.56 0.00 2.47 -1.89 -3.47 114.38 109.40 3i8g h ARG 17 Ca -0.47 -0.39 -0.09 0.00 -1.26 0.00 0.00 59.98 57.76 3i8g h ARG 17 Cb 1.34 0.13 -0.15 0.00 -1.65 0.00 0.00 29.97 29.64 3i8g h ARG 17 CO 0.55 1.13 -0.31 -0.59 0.56 0.00 0.00 179.97 181.31 3i8g s PHE 18 N -2.91 0.02 -0.18 3.04 -0.12 -1.26 -5.06 117.98 111.50 3i8g s PHE 18 Ca -0.04 -0.30 -0.38 0.00 -0.05 0.00 0.00 56.93 56.16 3i8g s PHE 18 Cb 0.08 0.02 -0.14 0.00 -0.63 0.00 0.00 43.02 42.35 3i8g s PHE 18 CO 0.87 -0.52 1.76 -2.30 -0.05 0.00 0.00 175.22 174.97 3i8g n PRO 19 N 0.29 1.52 0.00 1.99 -0.02 -1.26 -0.65 135.00 136.87 3i8g n PRO 19 Ca -0.17 0.56 0.00 0.00 -2.02 0.00 0.00 63.50 61.87 3i8g n PRO 19 Cb 0.61 -2.29 0.00 0.00 -0.02 0.00 0.00 33.50 31.80 3i8g n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3i8g n GLY 20 N 4.13 0.17 3.59 -1.23 0.00 -1.26 -5.03 105.19 105.55 3i8g n GLY 20 Ca 0.24 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.84 3i8g n GLY 20 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 3i8g s ASP 21 N -2.18 5.75 -0.07 1.61 3.68 0.18 -4.75 116.67 120.89 3i8g s ASP 21 Ca 0.00 1.27 0.08 0.00 2.13 0.00 0.00 52.55 56.04 3i8g s ASP 21 Cb 0.00 -2.52 -0.12 0.00 -1.45 0.00 0.00 42.92 38.82 3i8g s ASP 21 CO 0.00 -1.82 0.08 0.35 0.13 0.00 0.00 175.17 173.91 3i8g n THR 22 N 7.45 0.44 0.00 1.71 -2.24 -1.26 -4.65 114.28 115.73 3i8g n THR 22 Ca 0.24 -0.34 0.00 0.00 -2.27 0.00 0.00 64.05 61.68 3i8g n THR 22 Cb 0.47 -0.47 0.00 0.00 -2.10 0.00 0.00 70.33 68.24 3i8g n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i8g n GLY 23 N 2.31 1.81 1.46 3.38 0.00 -1.26 -4.72 105.19 108.16 3i8g n GLY 23 Ca -0.11 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.01 3i8g n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3i8g n SER 24 N 0.00 -7.51 -0.06 1.61 2.88 -1.26 -3.56 113.62 105.72 3i8g n SER 24 Ca 0.00 1.52 -0.14 0.00 -1.33 0.00 0.00 58.87 58.92 3i8g n SER 24 Cb 0.00 -4.82 -0.13 0.00 -0.75 0.00 0.00 64.21 58.51 3i8g n SER 24 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 3i8g h THR 25 N -0.78 1.77 -0.53 2.46 2.02 -1.98 -2.96 112.91 112.91 3i8g h THR 25 Ca -0.11 -2.33 0.06 0.00 0.77 0.00 0.00 66.41 64.80 3i8g h THR 25 Cb 1.13 3.35 -0.05 0.00 -1.74 0.00 0.00 68.15 70.84 3i8g h THR 25 CO 0.04 0.61 0.22 1.05 0.37 0.00 0.00 175.52 177.82 3i8g h GLU 26 N -0.94 0.42 -0.76 6.66 9.09 -1.90 -1.82 114.58 125.32 3i8g h GLU 26 Ca -0.01 -0.03 -0.03 0.00 0.05 0.00 0.00 59.36 59.34 3i8g h GLU 26 Cb 1.03 -0.09 -0.04 0.00 -1.65 0.00 0.00 28.75 28.00 3i8g h GLU 26 CO 0.01 0.28 0.35 0.28 0.05 0.00 0.00 179.01 179.97 3i8g h VAL 27 N 0.43 1.24 0.28 -1.06 2.07 -1.72 0.10 116.25 117.59 3i8g h VAL 27 Ca 0.25 -0.71 -0.01 0.00 0.82 0.00 0.00 66.70 67.04 3i8g h VAL 27 Cb 0.23 0.28 0.00 0.00 -1.52 0.00 0.00 31.29 30.29 3i8g h VAL 27 CO -0.22 0.30 -0.13 1.56 0.02 0.00 0.00 177.57 179.09 3i8g h GLN 28 N 1.09 -0.36 -0.48 1.57 4.20 -1.25 -0.83 115.11 119.05 3i8g h GLN 28 Ca 0.26 0.02 0.05 0.00 0.06 0.00 0.00 58.65 59.05 3i8g h GLN 28 Cb 0.14 0.08 -0.05 0.00 0.30 0.00 0.00 27.48 27.95 3i8g h GLN 28 CO -0.03 -0.14 0.22 0.28 -0.67 0.00 0.00 178.83 178.49 3i8g h VAL 29 N -0.53 0.92 0.15 -0.54 2.07 -1.16 0.17 116.25 117.32 3i8g h VAL 29 Ca -0.04 -0.15 0.02 0.00 0.82 0.00 0.00 66.70 67.35 3i8g h VAL 29 Cb 0.39 0.45 -0.04 0.00 -1.52 0.00 0.00 31.29 30.57 3i8g h VAL 29 CO 0.06 0.08 -0.45 0.00 0.02 0.00 0.00 177.57 177.28 3i8g h ALA 30 N 1.28 -0.82 -0.57 1.67 0.00 -0.71 0.70 119.26 120.81 3i8g h ALA 30 Ca 0.22 -0.09 0.09 0.00 0.00 0.00 0.00 54.91 55.12 3i8g h ALA 30 Cb 0.16 0.74 -0.07 0.00 0.00 0.00 0.00 17.79 18.62 3i8g h ALA 30 CO -0.18 -1.03 0.19 1.25 0.00 0.00 0.00 179.25 179.48 3i8g h LEU 31 N -0.70 0.16 -0.91 0.00 5.85 -0.51 -1.33 115.31 117.87 3i8g h LEU 31 Ca 0.01 0.08 0.06 0.00 0.84 0.00 0.00 57.88 58.87 3i8g h LEU 31 Cb 0.71 0.07 -0.06 0.00 0.37 0.00 0.00 40.66 41.75 3i8g h LEU 31 CO -0.24 0.11 0.58 -0.07 -0.34 0.00 0.00 178.44 178.48 3i8g h LEU 32 N 0.36 0.92 0.76 2.25 3.38 0.06 -1.47 115.31 121.57 3i8g h LEU 32 Ca 0.28 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.23 3i8g h LEU 32 Cb 0.35 -0.18 0.01 0.00 0.09 0.00 0.00 40.66 40.93 3i8g h LEU 32 CO -0.30 0.59 -0.36 0.74 0.09 0.00 0.00 178.44 179.19 3i8g h THR 33 N 1.06 0.20 -0.97 0.22 2.02 0.17 0.00 112.91 115.61 3i8g h THR 33 Ca 0.39 -0.12 0.24 0.00 0.77 0.00 0.00 66.41 67.70 3i8g h THR 33 Cb 0.16 0.22 -0.18 0.00 -1.74 0.00 0.00 68.15 66.61 3i8g h THR 33 CO -0.17 0.01 -0.07 0.25 0.37 0.00 0.00 175.52 175.91 3i8g h LEU 34 N -1.11 -0.63 -0.81 2.58 5.85 -0.80 0.70 115.31 121.09 3i8g h LEU 34 Ca -0.10 0.28 -0.12 0.00 0.84 0.00 0.00 57.88 58.78 3i8g h LEU 34 Cb 0.80 0.52 -0.02 0.00 0.37 0.00 0.00 40.66 42.33 3i8g h LEU 34 CO 0.17 -0.34 -0.58 -0.09 -0.34 0.00 0.00 178.44 177.27 3i8g h ARG 35 N 0.01 0.00 0.14 1.25 2.43 -1.08 -3.07 114.38 114.06 3i8g h ARG 35 Ca 0.54 0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.71 3i8g h ARG 35 Cb 1.02 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.58 3i8g h ARG 35 CO -0.94 0.58 -0.07 0.82 -1.51 0.00 0.00 179.97 178.85 3i8g h ILE 36 N 0.00 0.00 -1.54 1.20 2.04 0.23 -1.61 117.51 117.82 3i8g h ILE 36 Ca -0.01 -0.33 0.45 0.00 1.00 0.00 0.00 64.86 65.97 3i8g h ILE 36 Cb 1.04 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 37.06 3i8g h ILE 36 CO 0.07 0.00 1.15 0.78 0.00 0.00 0.00 178.15 180.16 3i8g h ASN 37 N -0.53 0.00 0.14 1.72 -0.26 -0.89 1.21 115.58 116.98 3i8g h ASN 37 Ca -0.02 0.00 -0.01 0.00 -0.56 0.00 0.00 56.30 55.71 3i8g h ASN 37 Cb 0.15 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.41 3i8g h ASN 37 CO 0.03 0.00 -0.07 0.03 -1.06 0.00 0.00 177.43 176.37 3i8g h ARG 38 N 0.00 -0.18 -0.31 0.81 2.47 -1.58 -2.88 114.38 112.72 3i8g h ARG 38 Ca 0.73 0.01 0.09 0.00 -1.26 0.00 0.00 59.98 59.55 3i8g h ARG 38 Cb 3.03 0.04 -0.01 0.00 -1.65 0.00 0.00 29.97 31.38 3i8g h ARG 38 CO -0.01 0.09 0.25 1.25 0.56 0.00 0.00 179.97 182.11 3i8g h LEU 39 N -1.00 0.00 0.40 3.04 7.12 0.84 -1.14 115.31 124.57 3i8g h LEU 39 Ca -0.02 0.00 -0.02 0.00 0.13 0.00 0.00 57.88 57.97 3i8g h LEU 39 Cb 0.35 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 40.49 3i8g h LEU 39 CO 0.03 0.00 -0.19 -1.28 -0.13 0.00 0.00 178.44 176.87 3i8g h SER 40 N 0.00 -0.46 -0.76 1.25 0.87 0.12 -2.03 113.55 112.54 3i8g h SER 40 Ca 0.15 -0.11 0.16 0.00 -1.23 0.00 0.00 61.79 60.75 3i8g h SER 40 Cb 0.65 0.12 -0.10 0.00 -0.44 0.00 0.00 62.40 62.62 3i8g h SER 40 CO -0.00 -0.11 0.26 -0.08 -0.53 0.00 0.00 176.83 176.36 3i8g h GLU 41 N -0.85 0.35 0.19 2.24 4.57 -1.01 -0.86 114.58 119.21 3i8g h GLU 41 Ca -0.06 -0.02 0.00 0.00 -1.18 0.00 0.00 59.36 58.11 3i8g h GLU 41 Cb 0.55 -0.08 -0.01 0.00 -0.16 0.00 0.00 28.75 29.04 3i8g h GLU 41 CO 0.09 0.23 -0.18 1.25 -1.18 0.00 0.00 179.01 179.23 3i8g h HIS 42 N 0.36 -0.47 0.00 0.92 2.76 -1.20 -2.04 115.15 115.48 3i8g h HIS 42 Ca 0.43 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.59 3i8g h HIS 42 Cb 0.71 0.18 -0.00 0.00 1.55 0.00 0.00 27.41 29.85 3i8g h HIS 42 CO -0.20 -0.27 -0.04 -0.07 -1.30 0.00 0.00 177.93 176.05 3i8g h LEU 43 N -0.39 0.00 -1.32 0.26 3.38 -0.61 0.25 115.31 116.88 3i8g h LEU 43 Ca -0.00 0.00 -0.05 0.00 0.09 0.00 0.00 57.88 57.92 3i8g h LEU 43 Cb 0.37 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.10 3i8g h LEU 43 CO -0.04 0.04 -0.04 0.11 0.09 0.00 0.00 178.44 178.60 3i8g h LYS 44 N 0.00 0.41 0.04 1.13 1.57 -0.45 -2.35 116.57 116.92 3i8g h LYS 44 Ca -0.00 -0.08 -0.32 0.00 -1.87 0.00 0.00 60.65 58.38 3i8g h LYS 44 Cb 0.09 -0.06 -0.04 0.00 0.08 0.00 0.00 32.23 32.30 3i8g h LYS 44 CO 0.00 0.47 -1.85 0.28 -0.57 0.00 0.00 179.45 177.78 3i8g n VAL 45 N -4.29 1.64 -3.77 0.50 0.31 -0.39 -4.54 118.33 107.79 3i8g n VAL 45 Ca 0.01 -0.76 -0.33 0.00 -0.01 0.00 0.00 64.34 63.25 3i8g n VAL 45 Cb 0.24 -1.21 -0.10 0.00 -0.91 0.00 0.00 33.84 31.87 3i8g n VAL 45 CO 0.00 0.00 0.00 -1.00 -1.32 0.00 0.00 176.83 174.51 3i8g s HIS 46 N -2.58 3.65 0.06 3.52 3.76 0.74 -4.85 115.29 119.59 3i8g s HIS 46 Ca -0.11 -3.11 -0.11 0.00 -0.15 0.00 0.00 55.06 51.58 3i8g s HIS 46 Cb 0.07 -3.01 -0.28 0.00 1.11 0.00 0.00 32.58 30.48 3i8g s HIS 46 CO 0.80 -0.68 1.12 0.87 -0.85 0.00 0.00 174.74 176.00 3i8g h LYS 47 N 5.98 0.50 -0.73 1.40 1.57 -1.67 -3.20 116.57 120.42 3i8g h LYS 47 Ca 0.11 -0.72 0.12 0.00 -1.87 0.00 0.00 60.65 58.29 3i8g h LYS 47 Cb 0.82 0.25 -0.05 0.00 0.08 0.00 0.00 32.23 33.33 3i8g h LYS 47 CO 0.77 1.32 0.48 0.87 -0.57 0.00 0.00 179.45 182.33 3i8g h LYS 48 N 0.20 0.48 -5.76 3.15 1.79 -1.89 -3.37 116.57 111.18 3i8g h LYS 48 Ca -0.18 -0.03 -0.34 0.00 -2.18 0.00 0.00 60.65 57.93 3i8g h LYS 48 Cb 1.94 -0.11 -0.04 0.00 -1.58 0.00 0.00 32.23 32.44 3i8g h LYS 48 CO 0.23 0.32 0.90 0.34 -1.08 0.00 0.00 179.45 180.16 3i8g s ASP 49 N -6.03 5.03 0.04 0.86 2.15 -1.21 -4.81 116.67 112.70 3i8g s ASP 49 Ca -0.08 -0.21 0.04 0.00 0.43 0.00 0.00 52.55 52.73 3i8g s ASP 49 Cb 0.21 -2.55 -0.24 0.00 -0.30 0.00 0.00 42.92 40.04 3i8g s ASP 49 CO 0.77 -2.74 0.99 0.45 -0.17 0.00 0.00 175.17 174.46 3i8g h HIS 50 N 12.97 0.17 -0.20 -5.34 3.86 -1.88 -3.34 115.15 121.40 3i8g h HIS 50 Ca -0.04 -0.13 -0.01 0.00 -1.16 0.00 0.00 60.37 59.04 3i8g h HIS 50 Cb 1.07 -0.01 -0.01 0.00 1.06 0.00 0.00 27.41 29.52 3i8g h HIS 50 CO 1.15 1.14 0.10 0.45 0.86 0.00 0.00 177.93 181.63 3i8g h HIS 51 N 0.03 0.27 -0.81 2.45 3.86 -1.96 -2.41 115.15 116.58 3i8g h HIS 51 Ca -0.16 -0.01 0.09 0.00 -1.16 0.00 0.00 60.37 59.13 3i8g h HIS 51 Cb 1.92 -0.09 -0.05 0.00 1.06 0.00 0.00 27.41 30.25 3i8g h HIS 51 CO 0.02 0.27 0.53 0.77 0.86 0.00 0.00 177.93 180.38 3i8g h SER 52 N 0.20 0.71 -0.29 2.45 0.02 -1.99 -1.59 113.55 113.06 3i8g h SER 52 Ca 0.07 0.01 0.06 0.00 -0.84 0.00 0.00 61.79 61.09 3i8g h SER 52 Cb 0.09 -0.14 -0.05 0.00 0.14 0.00 0.00 62.40 62.44 3i8g h SER 52 CO -0.01 0.44 -0.05 -0.74 -1.14 0.00 0.00 176.83 175.33 3i8g h HIS 53 N 0.80 -0.10 -0.90 3.45 6.17 -1.55 0.19 115.15 123.20 3i8g h HIS 53 Ca 0.37 0.02 0.24 0.00 0.71 0.00 0.00 60.37 61.71 3i8g h HIS 53 Cb 0.37 0.09 -0.14 0.00 2.52 0.00 0.00 27.41 30.26 3i8g h HIS 53 CO -0.00 -0.10 0.32 -0.09 0.71 0.00 0.00 177.93 178.77 3i8g h ARG 54 N 0.03 0.27 -0.61 5.26 2.43 -1.10 0.91 114.38 121.56 3i8g h ARG 54 Ca 0.14 -0.02 0.09 0.00 -0.81 0.00 0.00 59.98 59.38 3i8g h ARG 54 Cb 0.20 -0.06 -0.07 0.00 -0.42 0.00 0.00 29.97 29.62 3i8g h ARG 54 CO -0.27 0.18 0.25 0.78 -1.51 0.00 0.00 179.97 179.39 3i8g h GLY 55 N 0.27 0.87 0.64 2.80 0.00 -0.56 -2.16 103.07 104.93 3i8g h GLY 55 Ca 0.58 -0.14 0.00 0.00 0.00 0.00 0.00 47.33 47.77 3i8g h GLY 55 CO -0.61 0.00 -0.31 -2.00 0.00 0.00 0.00 176.54 173.62 3i8g h LEU 56 N 0.44 -0.84 -0.71 3.11 5.85 0.14 -1.82 115.31 121.48 3i8g h LEU 56 Ca 0.31 0.08 0.13 0.00 0.84 0.00 0.00 57.88 59.24 3i8g h LEU 56 Cb 0.36 0.29 -0.13 0.00 0.37 0.00 0.00 40.66 41.54 3i8g h LEU 56 CO -0.29 -0.44 -0.25 -0.07 -0.34 0.00 0.00 178.44 177.05 3i8g h LEU 57 N -0.64 -0.90 -0.91 2.25 3.38 -0.64 0.60 115.31 118.45 3i8g h LEU 57 Ca -0.01 0.23 -0.01 0.00 0.09 0.00 0.00 57.88 58.18 3i8g h LEU 57 Cb 0.59 0.52 -0.04 0.00 0.09 0.00 0.00 40.66 41.82 3i8g h LEU 57 CO -0.07 -0.27 0.53 0.24 0.09 0.00 0.00 178.44 178.95 3i8g h MET 58 N -0.06 1.25 -0.89 1.13 2.86 -1.17 0.12 114.93 118.16 3i8g h MET 58 Ca 0.31 -0.13 -0.00 0.00 -2.06 0.00 0.00 59.70 57.82 3i8g h MET 58 Cb 0.55 -0.25 -0.04 0.00 0.06 0.00 0.00 31.60 31.91 3i8g h MET 58 CO -0.75 0.89 0.55 0.52 1.06 0.00 0.00 176.91 179.17 3i8g h MET 59 N 1.26 1.20 -0.30 1.72 2.86 -0.08 0.26 114.93 121.86 3i8g h MET 59 Ca 0.32 -0.10 -0.01 0.00 -2.06 0.00 0.00 59.70 57.85 3i8g h MET 59 Cb -0.02 -0.26 -0.01 0.00 0.06 0.00 0.00 31.60 31.37 3i8g h MET 59 CO -0.06 0.83 0.14 0.28 1.06 0.00 0.00 176.91 179.17 3i8g h VAL 60 N 1.23 1.15 0.11 -2.22 2.07 -0.15 -0.14 116.25 118.30 3i8g h VAL 60 Ca 0.32 -0.44 0.02 0.00 0.82 0.00 0.00 66.70 67.42 3i8g h VAL 60 Cb -0.07 0.89 -0.04 0.00 -1.52 0.00 0.00 31.29 30.55 3i8g h VAL 60 CO -0.06 0.16 -0.37 1.23 0.02 0.00 0.00 177.57 178.55 3i8g h GLY 61 N 0.35 -0.72 0.56 2.17 0.00 0.96 0.73 103.07 107.11 3i8g h GLY 61 Ca 0.10 0.44 0.05 0.00 0.00 0.00 0.00 47.33 47.92 3i8g h GLY 61 CO -0.01 -0.26 -0.03 -1.61 0.00 0.00 0.00 176.54 174.63 3i8g h GLN 62 N -0.59 0.04 0.09 4.80 5.75 -0.39 -0.87 115.11 123.94 3i8g h GLN 62 Ca 0.03 -0.00 -0.00 0.00 -0.15 0.00 0.00 58.65 58.52 3i8g h GLN 62 Cb 0.63 -0.01 0.00 0.00 1.07 0.00 0.00 27.48 29.17 3i8g h GLN 62 CO -0.22 0.02 -0.04 -0.09 -2.65 0.00 0.00 178.83 175.85 3i8g h ARG 63 N 0.04 -0.11 -0.68 1.69 2.43 -0.73 -2.63 114.38 114.38 3i8g h ARG 63 Ca 0.12 0.01 0.08 0.00 -0.81 0.00 0.00 59.98 59.38 3i8g h ARG 63 Cb 0.17 0.03 -0.11 0.00 -0.42 0.00 0.00 29.97 29.64 3i8g h ARG 63 CO -0.23 0.01 -0.51 -0.09 -1.51 0.00 0.00 179.97 177.64 3i8g h ARG 64 N -0.21 -0.19 -0.09 0.20 2.43 0.92 -1.15 114.38 116.29 3i8g h ARG 64 Ca -0.01 0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.19 3i8g h ARG 64 Cb 0.17 0.04 -0.05 0.00 -0.42 0.00 0.00 29.97 29.72 3i8g h ARG 64 CO 0.02 -0.12 -0.39 0.00 -1.51 0.00 0.00 179.97 177.96 3i8g h ARG 65 N -0.19 -0.41 -0.16 0.20 3.08 -1.02 -1.30 114.38 114.58 3i8g h ARG 65 Ca 0.16 0.03 0.04 0.00 0.07 0.00 0.00 59.98 60.28 3i8g h ARG 65 Cb 0.54 0.09 -0.07 0.00 0.08 0.00 0.00 29.97 30.61 3i8g h ARG 65 CO -0.76 -0.27 -0.44 -0.07 -1.07 0.00 0.00 179.97 177.36 3i8g h LEU 66 N -0.42 -1.40 -0.69 3.04 4.07 -1.07 0.31 115.31 119.15 3i8g h LEU 66 Ca 0.02 0.18 0.10 0.00 0.08 0.00 0.00 57.88 58.27 3i8g h LEU 66 Cb 0.49 0.57 -0.12 0.00 1.08 0.00 0.00 40.66 42.68 3i8g h LEU 66 CO -0.31 -0.43 -0.41 -0.07 -1.08 0.00 0.00 178.44 176.14 3i8g h LEU 67 N -0.49 -1.44 -0.51 1.67 3.38 -0.95 0.73 115.31 117.70 3i8g h LEU 67 Ca 0.08 0.26 0.09 0.00 0.09 0.00 0.00 57.88 58.39 3i8g h LEU 67 Cb 0.63 0.69 -0.07 0.00 0.09 0.00 0.00 40.66 42.00 3i8g h LEU 67 CO -0.42 -0.31 0.11 -0.09 0.09 0.00 0.00 178.44 177.82 3i8g h ARG 68 N -0.15 0.24 0.10 1.13 2.43 -0.08 0.61 114.38 118.66 3i8g h ARG 68 Ca 0.22 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.38 3i8g h ARG 68 Cb 0.56 -0.06 -0.02 0.00 -0.42 0.00 0.00 29.97 30.03 3i8g h ARG 68 CO -0.76 0.16 -0.23 -0.92 -1.51 0.00 0.00 179.97 176.71 3i8g h TYR 69 N 0.25 -0.65 -1.00 2.20 3.20 0.39 -1.35 116.97 120.01 3i8g h TYR 69 Ca 0.26 0.01 0.22 0.00 3.14 0.00 0.00 58.73 62.36 3i8g h TYR 69 Cb 0.34 0.27 -0.10 0.00 1.54 0.00 0.00 36.73 38.78 3i8g h TYR 69 CO -0.22 -0.27 0.62 1.25 -1.64 0.00 0.00 178.16 177.90 3i8g h LEU 70 N -0.36 0.63 -1.34 2.82 5.85 0.66 0.25 115.31 123.82 3i8g h LEU 70 Ca -0.01 0.09 -0.02 0.00 0.84 0.00 0.00 57.88 58.78 3i8g h LEU 70 Cb 0.34 -0.02 -0.02 0.00 0.37 0.00 0.00 40.66 41.34 3i8g h LEU 70 CO -0.10 0.19 0.17 -0.61 -0.34 0.00 0.00 178.44 177.75 3i8g h GLN 71 N 0.59 0.62 -0.02 1.25 4.15 0.66 0.24 115.11 122.60 3i8g h GLN 71 Ca 0.58 -0.08 -0.19 0.00 0.77 0.00 0.00 58.65 59.72 3i8g h GLN 71 Cb 1.14 -0.12 -0.01 0.00 0.21 0.00 0.00 27.48 28.71 3i8g h GLN 71 CO -0.35 0.52 -0.82 -0.09 -1.93 0.00 0.00 178.83 176.16 3i8g h ARG 72 N 0.62 0.29 0.00 1.69 2.43 0.60 -3.25 114.38 116.76 3i8g h ARG 72 Ca 0.15 -0.28 -0.09 0.00 -0.81 0.00 0.00 59.98 58.95 3i8g h ARG 72 Cb 0.13 0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 29.74 3i8g h ARG 72 CO -0.01 0.96 -0.51 0.93 -1.51 0.00 0.00 179.97 179.83 3i8g h GLU 73 N 0.18 0.00 -2.23 0.20 4.39 -0.75 -3.45 114.58 112.92 3i8g h GLU 73 Ca -0.04 0.00 -0.48 0.00 0.34 0.00 0.00 59.36 59.18 3i8g h GLU 73 Cb 1.42 0.00 -0.35 0.00 -0.10 0.00 0.00 28.75 29.73 3i8g h GLU 73 CO 0.13 0.96 -0.79 0.34 -1.16 0.00 0.00 179.01 178.50 3i8g s ASP 74 N -6.45 1.84 0.49 1.42 2.15 0.77 -4.97 116.67 111.93 3i8g s ASP 74 Ca -0.22 -2.04 0.19 0.00 0.43 0.00 0.00 52.55 50.90 3i8g s ASP 74 Cb 0.01 0.08 1.23 0.00 -0.30 0.00 0.00 42.92 43.94 3i8g s ASP 74 CO 0.63 -0.26 2.01 1.55 -0.17 0.00 0.00 175.17 178.93 3i8g h PRO 75 N 6.77 0.16 -0.05 4.34 0.13 -1.70 -2.23 132.00 139.42 3i8g h PRO 75 Ca 0.09 -0.01 0.01 0.00 -0.87 0.00 0.00 66.00 65.21 3i8g h PRO 75 Cb 1.00 -0.04 -0.01 0.00 0.13 0.00 0.00 31.00 32.09 3i8g h PRO 75 CO 0.24 0.11 -0.04 1.49 -0.23 0.00 0.00 178.00 179.57 3i8g h GLU 76 N 0.17 -0.01 0.00 0.86 4.57 -1.91 0.24 114.58 118.50 3i8g h GLU 76 Ca 0.23 0.00 0.00 0.00 -1.18 0.00 0.00 59.36 58.41 3i8g h GLU 76 Cb 0.69 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.28 3i8g h GLU 76 CO -0.03 -0.00 0.00 0.07 -1.18 0.00 0.00 179.01 177.86 3i8g h ARG 77 N -0.01 0.00 -0.66 1.92 0.11 -1.89 -2.42 114.38 111.44 3i8g h ARG 77 Ca 0.01 0.00 -0.03 0.00 0.10 0.00 0.00 59.98 60.06 3i8g h ARG 77 Cb 0.03 0.00 -0.03 0.00 1.11 0.00 0.00 29.97 31.08 3i8g h ARG 77 CO -0.05 0.00 0.30 -0.92 0.10 0.00 0.00 179.97 179.40 3i8g h TYR 78 N 0.00 0.97 -0.50 4.08 3.20 -0.35 0.80 116.97 125.17 3i8g h TYR 78 Ca 0.00 -0.06 -0.08 0.00 3.14 0.00 0.00 58.73 61.74 3i8g h TYR 78 Cb 0.57 -0.30 -0.02 0.00 1.54 0.00 0.00 36.73 38.52 3i8g h TYR 78 CO 0.00 0.74 0.01 0.00 -1.64 0.00 0.00 178.16 177.27 3i8g h ARG 79 N 0.92 0.88 0.00 1.82 3.08 -0.15 -1.10 114.38 119.84 3i8g h ARG 79 Ca 0.22 -0.27 -0.00 0.00 0.07 0.00 0.00 59.98 60.00 3i8g h ARG 79 Cb 0.15 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 30.12 3i8g h ARG 79 CO -0.02 0.91 -0.00 0.00 -1.07 0.00 0.00 179.97 179.78 3i8g h ALA 80 N 0.94 -0.01 0.31 0.04 0.00 -1.01 0.81 119.26 120.34 3i8g h ALA 80 Ca 0.14 -0.03 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 3i8g h ALA 80 Cb 0.51 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 18.30 3i8g h ALA 80 CO 0.02 -0.47 -0.19 1.25 0.00 0.00 0.00 179.25 179.87 3i8g h LEU 81 N -0.07 -0.46 -0.90 0.00 5.85 0.72 0.11 115.31 120.55 3i8g h LEU 81 Ca -0.00 0.02 0.17 0.00 0.84 0.00 0.00 57.88 58.92 3i8g h LEU 81 Cb 0.07 0.13 -0.10 0.00 0.37 0.00 0.00 40.66 41.12 3i8g h LEU 81 CO 0.00 -0.29 0.48 -0.29 -0.34 0.00 0.00 178.44 178.00 3i8g h ILE 82 N -0.46 0.67 0.52 4.05 -0.00 -1.26 0.44 117.51 121.47 3i8g h ILE 82 Ca -0.04 -0.21 -0.02 0.00 -0.00 0.00 0.00 64.86 64.59 3i8g h ILE 82 Cb 0.37 -0.00 -0.01 0.00 -0.00 0.00 0.00 36.82 37.18 3i8g h ILE 82 CO 0.05 0.11 -0.34 -0.08 -0.00 0.00 0.00 178.15 177.88 3i8g h GLU 83 N 0.62 -0.80 -0.59 2.19 4.81 -0.68 0.60 114.58 120.72 3i8g h GLU 83 Ca 0.52 0.05 0.04 0.00 -0.13 0.00 0.00 59.36 59.84 3i8g h GLU 83 Cb 0.81 0.18 -0.04 0.00 0.63 0.00 0.00 28.75 30.33 3i8g h GLU 83 CO -0.40 -0.54 0.34 0.87 -0.73 0.00 0.00 179.01 178.55 3i8g h LYS 84 N -0.83 0.64 -0.00 1.92 1.57 0.82 -2.31 116.57 118.37 3i8g h LYS 84 Ca -0.06 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.68 3i8g h LYS 84 Cb 0.69 -0.15 0.00 0.00 0.08 0.00 0.00 32.23 32.85 3i8g h LYS 84 CO 0.05 0.43 -0.04 1.28 -0.57 0.00 0.00 179.45 180.59 3i8g n LEU 85 N -4.78 0.53 -3.24 2.94 4.77 0.14 -4.98 117.00 112.37 3i8g n LEU 85 Ca 0.06 -0.10 -0.26 0.00 -0.03 0.00 0.00 56.01 55.67 3i8g n LEU 85 Cb 0.11 -0.08 0.03 0.00 -2.33 0.00 0.00 43.42 41.15 3i8g n LEU 85 CO 0.31 0.09 -0.14 0.61 -1.33 0.00 0.00 177.39 176.93 3i8g n GLY 86 N 1.16 -0.44 1.04 -0.72 0.00 0.21 -5.01 105.19 101.41 3i8g n GLY 86 Ca 0.19 1.21 -0.07 0.00 0.00 0.00 0.00 46.02 47.34 3i8g n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3i8g n ILE 87 N -0.23 0.00 -2.65 -0.61 5.41 -1.04 -5.04 119.36 115.19 3i8g n ILE 87 Ca -0.00 -0.75 -0.05 0.00 1.00 0.00 0.00 62.75 62.94 3i8g n ILE 87 Cb 0.59 0.31 -0.04 0.00 -0.71 0.00 0.00 39.64 39.79 3i8g n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3i8g n ARG 88 N -0.25 -4.23 0.00 0.38 5.12 -1.26 -4.93 116.66 111.48 3i8g n ARG 88 Ca -0.00 3.21 0.00 0.00 -1.93 0.00 0.00 57.85 59.13 3i8g n ARG 88 Cb 0.19 -4.52 0.00 0.00 -1.16 0.00 0.00 32.46 26.97 3i8g n ARG 88 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11