#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8h s ILE 3 N 0.00 0.92 0.27 0.52 -0.00 -1.26 -5.12 121.20 116.53 3i8h s ILE 3 Ca 0.00 -0.22 -0.29 0.00 -0.00 0.00 0.00 60.65 60.14 3i8h s ILE 3 Cb 0.00 -0.96 -0.14 0.00 -0.00 0.00 0.00 42.46 41.35 3i8h s ILE 3 CO 0.00 0.35 1.05 0.35 -0.00 0.00 0.00 174.94 176.69 3i8h n THR 4 N 4.97 1.81 -0.35 8.37 -2.24 -1.26 -4.80 114.28 120.78 3i8h n THR 4 Ca -0.12 -0.45 0.14 0.00 -2.27 0.00 0.00 64.05 61.35 3i8h n THR 4 Cb 0.50 -1.00 0.35 0.00 -2.10 0.00 0.00 70.33 68.08 3i8h n THR 4 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 3i8h h LYS 5 N 2.26 0.69 0.84 -0.78 1.57 -2.00 -0.66 116.57 118.49 3i8h h LYS 5 Ca -0.40 -0.04 -0.04 0.00 -1.87 0.00 0.00 60.65 58.30 3i8h h LYS 5 Cb 1.34 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 33.50 3i8h h LYS 5 CO 0.62 0.46 -0.44 0.93 -0.57 0.00 0.00 179.45 180.45 3i8h h GLU 6 N 0.71 -1.12 -0.96 3.15 4.39 -1.98 -1.49 114.58 117.27 3i8h h GLU 6 Ca 0.58 0.08 0.21 0.00 0.34 0.00 0.00 59.36 60.57 3i8h h GLU 6 Cb 0.98 0.26 -0.18 0.00 -0.10 0.00 0.00 28.75 29.71 3i8h h GLU 6 CO -0.38 -0.75 -0.16 -1.91 -1.16 0.00 0.00 179.01 174.65 3i8h n GLU 7 N -5.25 -0.08 -0.03 2.33 2.13 -0.30 0.16 120.64 119.59 3i8h n GLU 7 Ca -0.14 1.48 -0.13 0.00 0.66 0.00 0.00 57.16 59.02 3i8h n GLU 7 Cb 0.47 -2.25 -0.09 0.00 0.27 0.00 0.00 31.44 29.84 3i8h n GLU 7 CO 0.00 0.00 0.00 1.57 -0.41 0.00 0.00 177.13 178.29 3i8h h LYS 8 N 0.00 0.16 -0.74 5.31 2.10 -1.36 -2.11 116.57 119.93 3i8h h LYS 8 Ca 0.50 -0.09 0.12 0.00 -2.00 0.00 0.00 60.65 59.17 3i8h h LYS 8 Cb 0.85 0.01 -0.08 0.00 -0.90 0.00 0.00 32.23 32.11 3i8h h LYS 8 CO -0.96 0.64 0.35 1.96 -2.00 0.00 0.00 179.45 179.44 3i8h h GLN 9 N -0.30 0.54 -0.66 0.07 1.08 0.52 0.12 115.11 116.48 3i8h h GLN 9 Ca 0.01 -0.03 0.11 0.00 -1.45 0.00 0.00 58.65 57.28 3i8h h GLN 9 Cb 0.62 -0.12 -0.08 0.00 -0.05 0.00 0.00 27.48 27.85 3i8h h GLN 9 CO 0.02 0.36 0.26 -0.22 -0.95 0.00 0.00 178.83 178.29 3i8h h LYS 10 N 0.56 0.42 -0.41 1.46 1.63 0.16 0.42 116.57 120.81 3i8h h LYS 10 Ca 0.39 -0.03 -0.06 0.00 -0.85 0.00 0.00 60.65 60.10 3i8h h LYS 10 Cb 0.49 -0.10 -0.02 0.00 -0.60 0.00 0.00 32.23 32.01 3i8h h LYS 10 CO -0.32 0.28 0.03 0.28 -3.45 0.00 0.00 179.45 176.26 3i8h h VAL 11 N 0.43 1.25 0.88 2.00 2.07 -0.25 -2.02 116.25 120.62 3i8h h VAL 11 Ca 0.34 -0.96 -0.04 0.00 0.82 0.00 0.00 66.70 66.86 3i8h h VAL 11 Cb 0.45 1.07 0.00 0.00 -1.52 0.00 0.00 31.29 31.30 3i8h h VAL 11 CO -0.34 0.33 -0.50 0.40 0.02 0.00 0.00 177.57 177.49 3i8h h ILE 12 N 0.55 0.00 0.00 4.57 2.04 0.61 -0.20 117.51 125.08 3i8h h ILE 12 Ca 0.12 0.00 0.00 0.00 1.00 0.00 0.00 64.86 65.98 3i8h h ILE 12 Cb 0.44 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.52 3i8h h ILE 12 CO 0.02 0.00 0.00 0.00 0.00 0.00 0.00 178.15 178.17 3i8h n GLN 13 N -5.64 0.10 -0.08 2.37 6.02 0.13 -1.51 117.38 118.77 3i8h n GLN 13 Ca -0.16 0.00 -0.09 0.00 -0.01 0.00 0.00 57.00 56.75 3i8h n GLN 13 Cb 0.52 -1.45 -0.13 0.00 1.02 0.00 0.00 30.24 30.20 3i8h n GLN 13 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 3i8h n GLU 14 N -0.95 1.24 -0.00 -1.09 4.07 -0.20 -4.66 120.64 119.05 3i8h n GLU 14 Ca 0.02 -0.00 0.06 0.00 -0.06 0.00 0.00 57.16 57.18 3i8h n GLU 14 Cb 0.01 -1.43 -0.08 0.00 -0.06 0.00 0.00 31.44 29.89 3i8h n GLU 14 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 3i8h n PHE 15 N -2.64 0.00 -1.14 4.31 3.01 -0.51 -5.04 117.46 115.44 3i8h n PHE 15 Ca -0.28 0.00 -0.37 0.00 1.01 0.00 0.00 57.45 57.81 3i8h n PHE 15 Cb 1.04 -0.13 -0.00 0.00 -0.01 0.00 0.00 39.48 40.37 3i8h n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3i8h n ALA 16 N -1.58 -2.79 1.18 4.37 0.00 -0.58 -4.64 120.51 116.47 3i8h n ALA 16 Ca 0.00 0.11 0.12 0.00 0.00 0.00 0.00 53.44 53.68 3i8h n ALA 16 Cb 0.24 -1.30 0.37 0.00 0.00 0.00 0.00 19.45 18.76 3i8h n ALA 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i8h n ARG 17 N 1.16 1.89 0.00 0.00 5.12 -1.26 -4.89 116.66 118.68 3i8h n ARG 17 Ca 0.10 -1.32 0.00 0.00 -1.93 0.00 0.00 57.85 54.71 3i8h n ARG 17 Cb 0.34 -1.45 0.00 0.00 -1.16 0.00 0.00 32.46 30.19 3i8h n ARG 17 CO 0.00 0.00 0.00 1.97 -1.93 0.00 0.00 177.63 177.67 3i8h n PHE 18 N 0.56 0.00 -1.55 -1.55 1.16 -1.26 -5.08 117.46 109.74 3i8h n PHE 18 Ca 0.17 0.00 -0.49 0.00 -1.87 0.00 0.00 57.45 55.26 3i8h n PHE 18 Cb 0.41 0.00 -0.04 0.00 -1.61 0.00 0.00 39.48 38.24 3i8h n PHE 18 CO 0.00 0.00 0.00 -2.30 -1.87 0.00 0.00 176.76 172.59 3i8h n PRO 19 N -0.50 0.97 0.00 3.97 -0.02 -1.26 -1.64 135.00 136.53 3i8h n PRO 19 Ca 0.00 0.34 0.00 0.00 -2.02 0.00 0.00 63.50 61.82 3i8h n PRO 19 Cb 0.00 -1.77 0.00 0.00 -0.02 0.00 0.00 33.50 31.71 3i8h n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3i8h n GLY 20 N 1.88 2.83 3.55 -1.23 0.00 -1.26 -5.02 105.19 105.94 3i8h n GLY 20 Ca 0.15 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.76 3i8h n GLY 20 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3i8h n ASP 21 N 0.00 2.56 -2.52 1.61 4.64 -0.65 -4.86 116.55 117.34 3i8h n ASP 21 Ca 0.00 -0.06 -0.19 0.00 -1.38 0.00 0.00 54.79 53.16 3i8h n ASP 21 Cb 0.00 -1.49 0.01 0.00 -1.04 0.00 0.00 41.12 38.60 3i8h n ASP 21 CO 0.00 0.00 0.00 0.35 -0.82 0.00 0.00 177.20 176.73 3i8h n THR 22 N 7.77 1.86 -0.12 5.18 -2.24 -1.26 -4.70 114.28 120.76 3i8h n THR 22 Ca 0.36 -4.13 0.00 0.00 -2.27 0.00 0.00 64.05 58.02 3i8h n THR 22 Cb 0.43 -0.46 0.00 0.00 -2.10 0.00 0.00 70.33 68.21 3i8h n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3i8h n GLY 23 N -0.36 0.06 3.62 3.38 0.00 -1.26 -5.05 105.19 105.57 3i8h n GLY 23 Ca 0.27 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.96 3i8h n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3i8h n SER 24 N 0.00 0.31 0.10 1.61 2.88 -1.26 -4.73 113.62 112.53 3i8h n SER 24 Ca 0.00 0.57 -0.12 0.00 -1.33 0.00 0.00 58.87 57.98 3i8h n SER 24 Cb 0.02 -1.42 -0.05 0.00 -0.75 0.00 0.00 64.21 62.00 3i8h n SER 24 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 3i8h h THR 25 N -0.85 0.53 -0.70 2.46 2.02 -2.00 -1.95 112.91 112.43 3i8h h THR 25 Ca -0.46 0.00 0.11 0.00 0.77 0.00 0.00 66.41 66.83 3i8h h THR 25 Cb 1.31 0.53 -0.08 0.00 -1.74 0.00 0.00 68.15 68.17 3i8h h THR 25 CO 0.44 0.00 0.30 1.05 0.37 0.00 0.00 175.52 177.68 3i8h h GLU 26 N -0.38 0.47 0.28 6.66 9.09 -1.92 -1.70 114.58 127.09 3i8h h GLU 26 Ca 0.03 -0.03 0.00 0.00 0.05 0.00 0.00 59.36 59.41 3i8h h GLU 26 Cb 0.41 -0.11 -0.02 0.00 -1.65 0.00 0.00 28.75 27.38 3i8h h GLU 26 CO -0.12 0.31 -0.30 0.28 0.05 0.00 0.00 179.01 179.23 3i8h h VAL 27 N 0.49 0.38 -0.37 -1.06 2.07 -1.72 -1.26 116.25 114.77 3i8h h VAL 27 Ca 0.36 0.00 0.08 0.00 0.82 0.00 0.00 66.70 67.96 3i8h h VAL 27 Cb 0.46 0.38 -0.09 0.00 -1.52 0.00 0.00 31.29 30.52 3i8h h VAL 27 CO -0.33 0.00 -0.29 1.56 0.02 0.00 0.00 177.57 178.53 3i8h h GLN 28 N -0.62 -0.22 0.02 1.57 4.20 -0.87 0.53 115.11 119.72 3i8h h GLN 28 Ca -0.01 0.02 0.01 0.00 0.06 0.00 0.00 58.65 58.73 3i8h h GLN 28 Cb 0.57 0.05 -0.04 0.00 0.30 0.00 0.00 27.48 28.36 3i8h h GLN 28 CO -0.07 -0.15 -0.41 0.28 -0.67 0.00 0.00 178.83 177.81 3i8h h VAL 29 N -0.23 0.00 -0.64 -0.54 2.07 -0.98 0.52 116.25 116.45 3i8h h VAL 29 Ca 0.17 0.00 0.07 0.00 0.82 0.00 0.00 66.70 67.76 3i8h h VAL 29 Cb 0.51 0.00 -0.06 0.00 -1.52 0.00 0.00 31.29 30.22 3i8h h VAL 29 CO -0.51 0.00 0.33 0.00 0.02 0.00 0.00 177.57 177.41 3i8h h ALA 30 N -0.70 0.86 -0.36 1.67 0.00 -0.81 0.14 119.26 120.05 3i8h h ALA 30 Ca 0.01 0.03 0.01 0.00 0.00 0.00 0.00 54.91 54.96 3i8h h ALA 30 Cb 0.57 -0.07 -0.02 0.00 0.00 0.00 0.00 17.79 18.26 3i8h h ALA 30 CO -0.26 -0.03 0.24 1.25 0.00 0.00 0.00 179.25 180.45 3i8h h LEU 31 N 0.60 0.39 0.01 0.00 5.85 0.75 0.62 115.31 123.53 3i8h h LEU 31 Ca 0.30 -0.01 -0.05 0.00 0.84 0.00 0.00 57.88 58.96 3i8h h LEU 31 Cb 0.24 -0.10 0.00 0.00 0.37 0.00 0.00 40.66 41.18 3i8h h LEU 31 CO -0.21 0.28 -0.22 -0.07 -0.34 0.00 0.00 178.44 177.88 3i8h h LEU 32 N 0.46 0.17 -0.94 2.25 3.38 0.94 -3.23 115.31 118.33 3i8h h LEU 32 Ca 0.14 -0.84 0.22 0.00 0.09 0.00 0.00 57.88 57.48 3i8h h LEU 32 Cb -0.00 -0.05 -0.12 0.00 0.09 0.00 0.00 40.66 40.58 3i8h h LEU 32 CO -0.03 0.99 0.50 0.74 0.09 0.00 0.00 178.44 180.73 3i8h h THR 33 N -0.63 0.56 -0.44 0.22 2.02 -0.28 0.53 112.91 114.90 3i8h h THR 33 Ca -0.03 -0.19 0.06 0.00 0.77 0.00 0.00 66.41 67.02 3i8h h THR 33 Cb 1.03 -0.03 -0.05 0.00 -1.74 0.00 0.00 68.15 67.36 3i8h h THR 33 CO 0.04 0.10 0.14 0.25 0.37 0.00 0.00 175.52 176.42 3i8h h LEU 34 N 0.54 0.12 -0.73 2.58 5.85 -0.91 -0.26 115.31 122.50 3i8h h LEU 34 Ca 0.58 0.06 -0.12 0.00 0.84 0.00 0.00 57.88 59.24 3i8h h LEU 34 Cb 1.04 0.06 -0.01 0.00 0.37 0.00 0.00 40.66 42.12 3i8h h LEU 34 CO -0.47 0.10 -0.32 0.03 -0.34 0.00 0.00 178.44 177.45 3i8h h ARG 35 N 0.29 0.62 0.69 1.25 3.08 -0.13 -1.80 114.38 118.38 3i8h h ARG 35 Ca 0.21 -0.28 -0.03 0.00 0.07 0.00 0.00 59.98 59.95 3i8h h ARG 35 Cb 0.22 -0.01 0.01 0.00 0.08 0.00 0.00 29.97 30.27 3i8h h ARG 35 CO -0.23 0.86 -0.33 0.82 -1.07 0.00 0.00 179.97 180.01 3i8h h ILE 36 N 0.53 0.00 -0.99 2.04 2.04 0.23 0.30 117.51 121.66 3i8h h ILE 36 Ca 0.06 -0.04 0.15 0.00 1.00 0.00 0.00 64.86 66.03 3i8h h ILE 36 Cb 0.81 0.00 -0.10 0.00 -0.74 0.00 0.00 36.82 36.79 3i8h h ILE 36 CO 0.07 0.00 0.60 0.78 0.00 0.00 0.00 178.15 179.60 3i8h h ASN 37 N -0.96 0.83 -0.08 1.72 -0.26 -1.13 1.92 115.58 117.62 3i8h h ASN 37 Ca -0.09 0.07 -0.01 0.00 -0.56 0.00 0.00 56.30 55.71 3i8h h ASN 37 Cb 0.71 -0.08 -0.00 0.00 -1.06 0.00 0.00 38.32 37.88 3i8h h ASN 37 CO 0.16 0.37 0.03 0.03 -1.06 0.00 0.00 177.43 176.96 3i8h h ARG 38 N 0.86 0.12 -0.15 0.81 2.47 -1.20 -2.15 114.38 115.14 3i8h h ARG 38 Ca 0.53 -0.02 -0.05 0.00 -1.26 0.00 0.00 59.98 59.17 3i8h h ARG 38 Cb 0.68 -0.02 -0.00 0.00 -1.65 0.00 0.00 29.97 28.98 3i8h h ARG 38 CO -0.32 0.27 -0.11 1.25 0.56 0.00 0.00 179.97 181.61 3i8h h LEU 39 N -0.05 0.36 -0.92 3.04 6.46 0.12 -2.85 115.31 121.47 3i8h h LEU 39 Ca 0.03 -0.44 0.18 0.00 -0.12 0.00 0.00 57.88 57.52 3i8h h LEU 39 Cb 0.19 -0.10 -0.10 0.00 -0.73 0.00 0.00 40.66 39.92 3i8h h LEU 39 CO -0.00 0.73 0.50 -1.28 -0.62 0.00 0.00 178.44 177.77 3i8h h SER 40 N -0.00 0.60 0.67 1.25 0.87 0.30 0.33 113.55 117.56 3i8h h SER 40 Ca 0.03 0.11 -0.08 0.00 -1.23 0.00 0.00 61.79 60.62 3i8h h SER 40 Cb 0.61 0.01 -0.01 0.00 -0.44 0.00 0.00 62.40 62.57 3i8h h SER 40 CO 0.03 0.20 -0.38 -0.08 -0.53 0.00 0.00 176.83 176.07 3i8h h GLU 41 N 0.64 0.00 0.09 2.24 4.57 -1.28 -2.73 114.58 118.11 3i8h h GLU 41 Ca 0.53 0.00 -0.00 0.00 -1.18 0.00 0.00 59.36 58.70 3i8h h GLU 41 Cb 0.83 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.42 3i8h h GLU 41 CO -0.40 0.38 -0.04 1.25 -1.18 0.00 0.00 179.01 179.02 3i8h h HIS 42 N 0.00 -0.11 -0.39 0.92 -0.00 -0.18 -2.98 115.15 112.42 3i8h h HIS 42 Ca -0.00 -0.00 0.05 0.00 -0.00 0.00 0.00 60.37 60.41 3i8h h HIS 42 Cb 0.82 0.04 -0.02 0.00 -0.00 0.00 0.00 27.41 28.24 3i8h h HIS 42 CO 0.00 0.22 0.26 -0.07 -0.00 0.00 0.00 177.93 178.34 3i8h h LEU 43 N -0.45 0.29 -0.88 0.26 3.38 -1.14 0.58 115.31 117.35 3i8h h LEU 43 Ca -0.01 -0.00 0.07 0.00 0.09 0.00 0.00 57.88 58.03 3i8h h LEU 43 Cb 0.38 -0.06 -0.06 0.00 0.09 0.00 0.00 40.66 41.00 3i8h h LEU 43 CO 0.02 0.19 0.54 0.11 0.09 0.00 0.00 178.44 179.40 3i8h h LYS 44 N 0.33 0.95 0.03 1.13 1.57 -1.32 -2.10 116.57 117.15 3i8h h LYS 44 Ca 0.17 -0.06 -0.00 0.00 -1.87 0.00 0.00 60.65 58.89 3i8h h LYS 44 Cb 0.24 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.34 3i8h h LYS 44 CO -0.04 0.63 -0.01 0.28 -0.57 0.00 0.00 179.45 179.74 3i8h h VAL 45 N 0.97 1.23 -2.23 0.50 2.07 -1.16 -3.38 116.25 114.25 3i8h h VAL 45 Ca 0.39 -1.77 -0.76 0.00 0.82 0.00 0.00 66.70 65.39 3i8h h VAL 45 Cb 0.21 2.26 -0.19 0.00 -1.52 0.00 0.00 31.29 32.05 3i8h h VAL 45 CO -0.19 0.39 1.35 1.41 0.02 0.00 0.00 177.57 180.55 3i8h n HIS 46 N -4.72 4.40 -0.11 1.57 8.25 0.05 -4.84 115.22 119.83 3i8h n HIS 46 Ca -0.07 -3.27 0.18 0.00 -0.26 0.00 0.00 57.72 54.30 3i8h n HIS 46 Cb 0.33 -2.01 0.59 0.00 1.12 0.00 0.00 29.99 30.02 3i8h n HIS 46 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 3i8h h LYS 47 N 6.65 0.22 0.00 -0.41 1.79 -1.58 -2.94 116.57 120.29 3i8h h LYS 47 Ca 0.31 -0.01 0.00 0.00 -2.18 0.00 0.00 60.65 58.77 3i8h h LYS 47 Cb 0.80 -0.05 0.00 0.00 -1.58 0.00 0.00 32.23 31.40 3i8h h LYS 47 CO 1.30 0.15 -0.44 0.87 -1.08 0.00 0.00 179.45 180.25 3i8h h LYS 48 N 0.23 0.00 -5.14 3.15 1.79 -1.88 -3.42 116.57 111.30 3i8h h LYS 48 Ca 0.33 0.00 -0.51 0.00 -2.18 0.00 0.00 60.65 58.30 3i8h h LYS 48 Cb 0.98 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 31.61 3i8h h LYS 48 CO -0.07 0.00 1.75 -3.47 -1.08 0.00 0.00 179.45 176.58 3i8h n ASP 49 N -2.26 3.26 -0.15 0.86 2.03 -1.11 -4.69 116.55 114.48 3i8h n ASP 49 Ca 0.04 -2.74 -0.11 0.00 0.52 0.00 0.00 54.79 52.50 3i8h n ASP 49 Cb 0.45 -1.55 0.00 0.00 -0.72 0.00 0.00 41.12 39.30 3i8h n ASP 49 CO 0.00 0.00 0.00 0.45 -1.92 0.00 0.00 177.20 175.73 3i8h h HIS 50 N 8.58 1.13 -0.43 -0.67 3.86 -1.88 -3.15 115.15 122.59 3i8h h HIS 50 Ca 0.34 -0.28 0.09 0.00 -1.16 0.00 0.00 60.37 59.35 3i8h h HIS 50 Cb 0.83 -0.26 -0.09 0.00 1.06 0.00 0.00 27.41 28.95 3i8h h HIS 50 CO 1.27 1.11 -0.14 0.45 0.86 0.00 0.00 177.93 181.48 3i8h h HIS 51 N 0.84 -0.32 0.00 2.45 3.86 -2.00 0.41 115.15 120.39 3i8h h HIS 51 Ca 0.10 0.04 -0.03 0.00 -1.16 0.00 0.00 60.37 59.32 3i8h h HIS 51 Cb 0.82 0.21 -0.00 0.00 1.06 0.00 0.00 27.41 29.50 3i8h h HIS 51 CO 0.05 -0.22 -0.14 0.77 0.86 0.00 0.00 177.93 179.25 3i8h h SER 52 N -0.04 0.00 -0.03 2.45 0.02 -1.96 -0.22 113.55 113.78 3i8h h SER 52 Ca 0.21 0.00 -0.03 0.00 -0.84 0.00 0.00 61.79 61.13 3i8h h SER 52 Cb 0.36 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.89 3i8h h SER 52 CO -0.47 0.14 -0.06 -0.74 -1.14 0.00 0.00 176.83 174.57 3i8h h HIS 53 N 0.00 0.22 0.79 3.45 2.76 -0.19 0.86 115.15 123.04 3i8h h HIS 53 Ca -0.00 -0.02 -0.03 0.00 -2.20 0.00 0.00 60.37 58.12 3i8h h HIS 53 Cb 0.31 -0.07 -0.00 0.00 1.55 0.00 0.00 27.41 29.20 3i8h h HIS 53 CO 0.00 0.29 -0.46 -0.09 -1.30 0.00 0.00 177.93 176.37 3i8h h ARG 54 N 0.22 -1.12 -0.71 5.26 2.43 -0.02 0.48 114.38 120.91 3i8h h ARG 54 Ca 0.05 0.08 0.07 0.00 -0.81 0.00 0.00 59.98 59.36 3i8h h ARG 54 Cb 0.25 0.25 -0.10 0.00 -0.42 0.00 0.00 29.97 29.96 3i8h h ARG 54 CO 0.01 -0.75 -0.56 0.78 -1.51 0.00 0.00 179.97 177.95 3i8h h GLY 55 N -1.16 -0.97 -0.81 2.80 0.00 -1.10 0.19 103.07 102.01 3i8h h GLY 55 Ca -0.10 0.77 0.14 0.00 0.00 0.00 0.00 47.33 48.14 3i8h h GLY 55 CO 0.12 -0.06 -0.38 -2.00 0.00 0.00 0.00 176.54 174.23 3i8h h LEU 56 N -0.17 -1.37 -1.59 3.11 5.85 -0.48 0.42 115.31 121.08 3i8h h LEU 56 Ca 0.12 0.28 0.28 0.00 0.84 0.00 0.00 57.88 59.40 3i8h h LEU 56 Cb 0.48 0.70 -0.08 0.00 0.37 0.00 0.00 40.66 42.13 3i8h h LEU 56 CO -0.76 -0.29 0.71 -0.07 -0.34 0.00 0.00 178.44 177.68 3i8h h LEU 57 N -0.05 0.29 0.07 2.25 3.38 0.16 -0.96 115.31 120.45 3i8h h LEU 57 Ca 0.31 0.05 -0.00 0.00 0.09 0.00 0.00 57.88 58.33 3i8h h LEU 57 Cb 0.58 0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.34 3i8h h LEU 57 CO -0.89 0.06 -0.03 0.24 0.09 0.00 0.00 178.44 177.91 3i8h h MET 58 N 0.26 -0.09 -1.25 1.13 2.86 0.40 -2.28 114.93 115.96 3i8h h MET 58 Ca 0.56 0.01 0.44 0.00 -2.06 0.00 0.00 59.70 58.65 3i8h h MET 58 Cb 1.69 0.02 -0.13 0.00 0.06 0.00 0.00 31.60 33.24 3i8h h MET 58 CO -0.19 -0.06 0.79 -1.33 1.06 0.00 0.00 176.91 177.18 3i8h n MET 59 N -2.60 -0.04 -0.10 1.72 2.81 -0.94 0.17 117.12 118.14 3i8h n MET 59 Ca -0.01 1.18 -0.13 0.00 -1.81 0.00 0.00 57.70 56.93 3i8h n MET 59 Cb 0.04 -2.30 -0.04 0.00 -0.71 0.00 0.00 33.22 30.21 3i8h n MET 59 CO 0.00 0.00 0.00 0.28 1.51 0.00 0.00 175.97 177.76 3i8h h VAL 60 N 0.00 1.29 -0.35 2.03 2.07 -1.20 -1.88 116.25 118.21 3i8h h VAL 60 Ca 0.82 -1.42 -0.13 0.00 0.82 0.00 0.00 66.70 66.78 3i8h h VAL 60 Cb 2.58 1.50 -0.01 0.00 -1.52 0.00 0.00 31.29 33.85 3i8h h VAL 60 CO -0.46 0.46 -0.28 1.23 0.02 0.00 0.00 177.57 178.54 3i8h h GLY 61 N 0.51 0.88 0.97 2.17 0.00 0.23 -2.93 103.07 104.90 3i8h h GLY 61 Ca 0.06 -0.86 -0.02 0.00 0.00 0.00 0.00 47.33 46.51 3i8h h GLY 61 CO 0.07 0.78 -0.23 -1.61 0.00 0.00 0.00 176.54 175.55 3i8h h GLN 62 N 0.59 -0.61 -0.90 4.80 4.15 -1.02 0.12 115.11 122.24 3i8h h GLN 62 Ca 0.06 0.04 0.23 0.00 0.77 0.00 0.00 58.65 59.75 3i8h h GLN 62 Cb 0.85 0.14 -0.16 0.00 0.21 0.00 0.00 27.48 28.51 3i8h h GLN 62 CO 0.07 -0.39 -0.01 -0.09 -1.93 0.00 0.00 178.83 176.49 3i8h h ARG 63 N -0.67 0.05 0.68 1.69 2.43 -1.36 0.71 114.38 117.91 3i8h h ARG 63 Ca -0.06 -0.00 -0.03 0.00 -0.81 0.00 0.00 59.98 59.07 3i8h h ARG 63 Cb 0.50 -0.01 0.01 0.00 -0.42 0.00 0.00 29.97 30.05 3i8h h ARG 63 CO 0.11 0.03 -0.33 -0.09 -1.51 0.00 0.00 179.97 178.18 3i8h h ARG 64 N 0.05 -0.88 -0.77 0.20 2.43 -1.20 0.26 114.38 114.47 3i8h h ARG 64 Ca 0.52 0.06 0.16 0.00 -0.81 0.00 0.00 59.98 59.90 3i8h h ARG 64 Cb 0.98 0.20 -0.14 0.00 -0.42 0.00 0.00 29.97 30.59 3i8h h ARG 64 CO -0.84 -0.58 -0.16 -0.09 -1.51 0.00 0.00 179.97 176.80 3i8h h ARG 65 N -0.95 0.01 0.37 0.20 2.43 0.12 0.47 114.38 117.04 3i8h h ARG 65 Ca -0.09 -0.00 -0.02 0.00 -0.81 0.00 0.00 59.98 59.06 3i8h h ARG 65 Cb 0.71 -0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.26 3i8h h ARG 65 CO 0.15 0.01 -0.18 -0.07 -1.51 0.00 0.00 179.97 178.37 3i8h h LEU 66 N 0.01 -0.42 -1.22 3.80 4.07 -0.75 -2.94 115.31 117.85 3i8h h LEU 66 Ca 0.38 -0.05 0.31 0.00 0.08 0.00 0.00 57.88 58.59 3i8h h LEU 66 Cb 0.60 0.11 -0.12 0.00 1.08 0.00 0.00 40.66 42.33 3i8h h LEU 66 CO -0.77 -0.21 0.67 -0.07 -1.08 0.00 0.00 178.44 176.97 3i8h h LEU 67 N -0.61 0.46 -0.94 1.67 3.38 0.32 1.14 115.31 120.73 3i8h h LEU 67 Ca -0.05 0.13 -0.10 0.00 0.09 0.00 0.00 57.88 57.95 3i8h h LEU 67 Cb 0.45 0.07 -0.01 0.00 0.09 0.00 0.00 40.66 41.25 3i8h h LEU 67 CO 0.08 -0.02 -0.28 -0.09 0.09 0.00 0.00 178.44 178.23 3i8h h ARG 68 N 0.35 0.44 0.32 1.13 2.43 -0.11 -0.61 114.38 118.32 3i8h h ARG 68 Ca 0.68 -0.17 -0.02 0.00 -0.81 0.00 0.00 59.98 59.66 3i8h h ARG 68 Cb 1.70 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 31.23 3i8h h ARG 68 CO -0.43 0.68 -0.15 -0.92 -1.51 0.00 0.00 179.97 177.64 3i8h h TYR 69 N 0.38 -0.40 0.33 2.20 3.20 0.14 -0.73 116.97 122.10 3i8h h TYR 69 Ca 0.05 -0.01 -0.00 0.00 3.14 0.00 0.00 58.73 61.91 3i8h h TYR 69 Cb 0.69 0.13 -0.02 0.00 1.54 0.00 0.00 36.73 39.08 3i8h h TYR 69 CO 0.02 -0.11 -0.29 1.25 -1.64 0.00 0.00 178.16 177.39 3i8h h LEU 70 N -0.67 -0.78 -0.96 2.82 5.85 -1.04 0.29 115.31 120.83 3i8h h LEU 70 Ca -0.04 0.06 0.13 0.00 0.84 0.00 0.00 57.88 58.88 3i8h h LEU 70 Cb 0.47 0.26 -0.09 0.00 0.37 0.00 0.00 40.66 41.67 3i8h h LEU 70 CO 0.07 -0.43 0.58 -0.61 -0.34 0.00 0.00 178.44 177.71 3i8h h GLN 71 N -0.64 0.84 -0.34 1.25 4.15 -1.15 0.63 115.11 119.86 3i8h h GLN 71 Ca -0.02 -0.05 -0.13 0.00 0.77 0.00 0.00 58.65 59.22 3i8h h GLN 71 Cb 0.57 -0.19 -0.01 0.00 0.21 0.00 0.00 27.48 28.06 3i8h h GLN 71 CO -0.04 0.56 -0.28 -0.09 -1.93 0.00 0.00 178.83 177.05 3i8h h ARG 72 N 0.87 0.79 0.00 1.69 2.43 -0.54 -3.20 114.38 116.42 3i8h h ARG 72 Ca 0.50 -0.40 -0.12 0.00 -0.81 0.00 0.00 59.98 59.14 3i8h h ARG 72 Cb 0.58 0.00 -0.02 0.00 -0.42 0.00 0.00 29.97 30.12 3i8h h ARG 72 CO -0.30 1.03 -0.63 0.93 -1.51 0.00 0.00 179.97 179.48 3i8h h GLU 73 N 0.57 0.00 -1.30 0.20 4.39 0.47 -3.44 114.58 115.47 3i8h h GLU 73 Ca 0.06 0.00 -0.14 0.00 0.34 0.00 0.00 59.36 59.62 3i8h h GLU 73 Cb 0.85 0.00 -0.23 0.00 -0.10 0.00 0.00 28.75 29.27 3i8h h GLU 73 CO 0.07 0.55 -0.51 0.34 -1.16 0.00 0.00 179.01 178.31 3i8h s ASP 74 N -6.45 -0.71 0.34 1.42 -1.08 0.21 -5.01 116.67 105.41 3i8h s ASP 74 Ca 0.03 -0.84 0.08 0.00 -0.52 0.00 0.00 52.55 51.29 3i8h s ASP 74 Cb 0.08 1.55 0.77 0.00 -1.46 0.00 0.00 42.92 43.86 3i8h s ASP 74 CO 0.76 -0.22 1.86 1.55 0.52 0.00 0.00 175.17 179.64 3i8h h PRO 75 N 7.22 0.72 0.00 4.34 0.13 -1.75 -2.76 132.00 139.90 3i8h h PRO 75 Ca 0.03 -0.04 0.00 0.00 -0.87 0.00 0.00 66.00 65.12 3i8h h PRO 75 Cb 1.14 -0.16 0.00 0.00 0.13 0.00 0.00 31.00 32.11 3i8h h PRO 75 CO 0.14 0.48 0.00 -1.91 -0.23 0.00 0.00 178.00 176.48 3i8h n GLU 76 N -4.57 0.00 0.00 0.86 4.07 -1.26 -2.79 120.64 116.94 3i8h n GLU 76 Ca 0.18 0.04 0.00 0.00 -0.06 0.00 0.00 57.16 57.32 3i8h n GLU 76 Cb 0.45 -0.93 0.00 0.00 -0.06 0.00 0.00 31.44 30.89 3i8h n GLU 76 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 3i8h n ARG 77 N -0.48 0.00 -0.05 5.31 1.85 -1.22 -1.59 116.66 120.48 3i8h n ARG 77 Ca 0.00 0.00 -0.02 0.00 -1.00 0.00 0.00 57.85 56.83 3i8h n ARG 77 Cb 0.00 -1.16 -0.01 0.00 -1.05 0.00 0.00 32.46 30.24 3i8h n ARG 77 CO 0.00 0.00 0.00 -0.92 -0.01 0.00 0.00 177.63 176.70 3i8h h TYR 78 N 0.00 0.00 -1.07 2.89 3.20 -1.31 -3.28 116.97 117.40 3i8h h TYR 78 Ca 0.00 0.00 0.28 0.00 3.14 0.00 0.00 58.73 62.15 3i8h h TYR 78 Cb 0.00 0.00 -0.09 0.00 1.54 0.00 0.00 36.73 38.18 3i8h h TYR 78 CO 0.00 0.00 0.69 0.00 -1.64 0.00 0.00 178.16 177.21 3i8h h ARG 79 N -0.77 0.33 0.00 1.82 3.08 -1.17 -1.13 114.38 116.54 3i8h h ARG 79 Ca 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.03 3i8h h ARG 79 Cb 0.25 -0.07 0.00 0.00 0.08 0.00 0.00 29.97 30.22 3i8h h ARG 79 CO 0.00 0.22 0.00 0.00 -1.07 0.00 0.00 179.97 179.12 3i8h n ALA 80 N -2.49 0.00 -0.31 0.04 0.00 -1.21 -0.51 120.51 116.03 3i8h n ALA 80 Ca 0.26 0.00 0.21 0.00 0.00 0.00 0.00 53.44 53.91 3i8h n ALA 80 Cb 0.94 0.01 0.40 0.00 0.00 0.00 0.00 19.45 20.80 3i8h n ALA 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 3i8h n LEU 81 N -0.36 0.09 0.07 0.00 7.94 -1.10 0.28 117.00 123.93 3i8h n LEU 81 Ca 0.00 1.54 -0.13 0.00 -1.11 0.00 0.00 56.01 56.31 3i8h n LEU 81 Cb 0.00 -0.65 -0.09 0.00 0.53 0.00 0.00 43.42 43.22 3i8h n LEU 81 CO 0.00 -1.64 0.65 -0.29 -1.11 0.00 0.00 177.39 175.00 3i8h h ILE 82 N 0.00 1.02 -0.21 1.96 2.10 -1.26 -1.59 117.51 119.53 3i8h h ILE 82 Ca 0.66 -0.67 -0.03 0.00 1.08 0.00 0.00 64.86 65.89 3i8h h ILE 82 Cb 1.57 1.43 -0.01 0.00 -1.09 0.00 0.00 36.82 38.73 3i8h h ILE 82 CO -0.79 0.16 0.00 -0.08 -1.08 0.00 0.00 178.15 176.36 3i8h h GLU 83 N -0.50 0.37 -1.17 2.19 4.57 0.19 0.28 114.58 120.51 3i8h h GLU 83 Ca -0.02 -0.12 0.34 0.00 -1.18 0.00 0.00 59.36 58.38 3i8h h GLU 83 Cb 0.40 -0.03 -0.05 0.00 -0.16 0.00 0.00 28.75 28.91 3i8h h GLU 83 CO 0.03 0.56 1.00 -0.22 -1.18 0.00 0.00 179.01 179.19 3i8h h LYS 84 N 0.14 0.00 0.00 1.92 1.63 0.43 0.97 116.57 121.65 3i8h h LYS 84 Ca 0.06 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.86 3i8h h LYS 84 Cb 0.39 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.02 3i8h h LYS 84 CO 0.01 0.00 -0.66 1.28 -3.45 0.00 0.00 179.45 176.63 3i8h n LEU 85 N -3.78 0.21 -1.86 5.20 4.77 -0.61 -5.02 117.00 115.91 3i8h n LEU 85 Ca 0.25 -0.33 -0.00 0.00 -0.03 0.00 0.00 56.01 55.90 3i8h n LEU 85 Cb 1.37 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 42.46 3i8h n LEU 85 CO 0.34 0.05 0.07 0.61 -1.33 0.00 0.00 177.39 177.13 3i8h n GLY 86 N 1.48 -0.61 0.00 -0.72 0.00 0.88 -5.08 105.19 101.15 3i8h n GLY 86 Ca 0.00 0.03 0.00 0.00 0.00 0.00 0.00 46.02 46.05 3i8h n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3i8h n ILE 87 N -1.00 0.00 -3.89 -0.61 5.41 -0.67 -4.93 119.36 113.68 3i8h n ILE 87 Ca 0.01 0.00 -0.36 0.00 1.00 0.00 0.00 62.75 63.40 3i8h n ILE 87 Cb 0.40 0.00 0.02 0.00 -0.71 0.00 0.00 39.64 39.35 3i8h n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3i8h n ARG 88 N 0.00 -0.84 0.00 0.38 5.12 -1.26 -4.87 116.66 115.19 3i8h n ARG 88 Ca 0.00 0.40 0.00 0.00 -1.93 0.00 0.00 57.85 56.32 3i8h n ARG 88 Cb 0.00 -2.83 0.00 0.00 -1.16 0.00 0.00 32.46 28.47 3i8h n ARG 88 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11