#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pnx s ILE 3 N 0.00 3.41 0.95 4.25 1.09 -1.26 -5.10 121.20 124.55 1pnx s ILE 3 Ca 0.00 -1.22 -0.10 0.00 -1.10 0.00 0.00 60.65 58.22 1pnx s ILE 3 Cb 0.00 -2.93 0.16 0.00 -1.06 0.00 0.00 42.46 38.63 1pnx s ILE 3 CO 0.00 -0.13 1.11 0.35 -0.10 0.00 0.00 174.94 176.18 1pnx n THR 4 N 4.73 0.00 -0.25 2.92 -2.24 -1.26 -4.70 114.28 113.47 1pnx n THR 4 Ca -0.13 -0.06 0.03 0.00 -2.27 0.00 0.00 64.05 61.62 1pnx n THR 4 Cb 0.44 -0.99 0.25 0.00 -2.10 0.00 0.00 70.33 67.93 1pnx n THR 4 CO 0.00 0.00 0.00 0.11 -0.57 0.00 0.00 175.07 174.61 1pnx h LYS 5 N -1.99 0.98 0.58 -0.78 1.57 -1.98 0.16 116.57 115.10 1pnx h LYS 5 Ca -0.45 -0.06 -0.03 0.00 -1.87 0.00 0.00 60.65 58.24 1pnx h LYS 5 Cb 1.28 -0.22 0.00 0.00 0.08 0.00 0.00 32.23 33.37 1pnx h LYS 5 CO 0.42 0.65 -0.30 0.93 -0.57 0.00 0.00 179.45 180.58 1pnx h GLU 6 N 1.01 -0.77 -0.99 3.15 4.39 -1.99 0.33 114.58 119.71 1pnx h GLU 6 Ca 0.33 0.05 0.36 0.00 0.34 0.00 0.00 59.36 60.44 1pnx h GLU 6 Cb 0.05 0.18 -0.16 0.00 -0.10 0.00 0.00 28.75 28.71 1pnx h GLU 6 CO -0.10 -0.51 0.50 0.93 -1.16 0.00 0.00 179.01 178.67 1pnx h GLU 7 N -0.80 0.15 0.03 2.33 4.39 -1.74 0.49 114.58 119.44 1pnx h GLU 7 Ca -0.08 -0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.61 1pnx h GLU 7 Cb 0.62 -0.03 0.00 0.00 -0.10 0.00 0.00 28.75 29.24 1pnx h GLU 7 CO 0.12 0.10 -0.02 -0.22 -1.16 0.00 0.00 179.01 177.83 1pnx h LYS 8 N 0.15 -0.04 -1.03 2.33 3.64 -0.12 -3.24 116.57 118.25 1pnx h LYS 8 Ca 0.77 0.00 0.27 0.00 -1.27 0.00 0.00 60.65 60.42 1pnx h LYS 8 Cb 1.87 0.01 -0.08 0.00 -0.41 0.00 0.00 32.23 33.62 1pnx h LYS 8 CO -0.70 -0.03 0.68 1.96 -2.27 0.00 0.00 179.45 179.09 1pnx h GLN 9 N -0.08 0.32 -0.72 1.90 4.20 0.01 0.40 115.11 121.14 1pnx h GLN 9 Ca -0.00 -0.02 0.12 0.00 0.06 0.00 0.00 58.65 58.81 1pnx h GLN 9 Cb 0.03 -0.07 -0.09 0.00 0.30 0.00 0.00 27.48 27.66 1pnx h GLN 9 CO 0.01 0.21 0.29 -0.22 -0.67 0.00 0.00 178.83 178.45 1pnx h LYS 10 N 0.33 0.44 -0.15 1.46 1.63 -1.00 0.33 116.57 119.60 1pnx h LYS 10 Ca 0.57 -0.03 -0.20 0.00 -0.85 0.00 0.00 60.65 60.14 1pnx h LYS 10 Cb 1.56 -0.10 0.01 0.00 -0.60 0.00 0.00 32.23 33.10 1pnx h LYS 10 CO -0.23 0.29 -0.67 0.28 -3.45 0.00 0.00 179.45 175.67 1pnx h VAL 11 N 0.45 1.30 -0.38 2.00 2.07 -0.28 -1.43 116.25 119.98 1pnx h VAL 11 Ca 0.38 -1.89 0.02 0.00 0.82 0.00 0.00 66.70 66.03 1pnx h VAL 11 Cb 0.54 2.00 -0.03 0.00 -1.52 0.00 0.00 31.29 32.28 1pnx h VAL 11 CO -0.37 0.59 0.21 0.40 0.02 0.00 0.00 177.57 178.42 1pnx h ILE 12 N 0.43 1.01 -0.10 4.57 2.04 -0.17 -1.69 117.51 123.60 1pnx h ILE 12 Ca -0.04 -0.15 -0.14 0.00 1.00 0.00 0.00 64.86 65.53 1pnx h ILE 12 Cb 1.30 0.55 -0.01 0.00 -0.74 0.00 0.00 36.82 37.91 1pnx h ILE 12 CO 0.14 0.08 -0.56 1.56 0.00 0.00 0.00 178.15 179.36 1pnx h GLN 13 N 0.42 0.30 0.00 2.37 4.20 -0.43 -0.04 115.11 121.93 1pnx h GLN 13 Ca 0.16 -0.19 0.00 0.00 0.06 0.00 0.00 58.65 58.68 1pnx h GLN 13 Cb 0.04 0.02 0.00 0.00 0.30 0.00 0.00 27.48 27.84 1pnx h GLN 13 CO -0.09 0.78 0.00 -1.91 -0.67 0.00 0.00 178.83 176.94 1pnx n GLU 14 N -3.91 0.02 0.00 1.46 4.07 -0.54 -3.67 120.64 118.07 1pnx n GLU 14 Ca -0.02 0.29 0.00 0.00 -0.06 0.00 0.00 57.16 57.37 1pnx n GLU 14 Cb 0.59 -1.55 0.00 0.00 -0.06 0.00 0.00 31.44 30.43 1pnx n GLU 14 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 1pnx n PHE 15 N -1.59 0.00 -0.90 4.31 3.01 -0.69 -5.05 117.46 116.55 1pnx n PHE 15 Ca 0.03 0.00 -0.30 0.00 1.01 0.00 0.00 57.45 58.19 1pnx n PHE 15 Cb 0.16 0.00 -0.01 0.00 -0.01 0.00 0.00 39.48 39.62 1pnx n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1pnx n ALA 16 N -1.85 -2.30 0.16 4.37 0.00 -0.05 -4.65 120.51 116.19 1pnx n ALA 16 Ca 0.00 0.22 0.04 0.00 0.00 0.00 0.00 53.44 53.70 1pnx n ALA 16 Cb 0.43 -1.03 0.16 0.00 0.00 0.00 0.00 19.45 19.01 1pnx n ALA 16 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pnx h ARG 17 N 0.52 0.00 -2.44 0.00 2.47 -1.90 -3.47 114.38 109.55 1pnx h ARG 17 Ca -0.20 0.00 0.07 0.00 -1.26 0.00 0.00 59.98 58.59 1pnx h ARG 17 Cb 0.95 0.00 -0.15 0.00 -1.65 0.00 0.00 29.97 29.12 1pnx h ARG 17 CO 0.35 0.44 0.41 -0.59 0.56 0.00 0.00 179.97 181.15 1pnx s PHE 18 N -3.21 -0.41 -0.55 3.04 -0.12 -1.26 -5.05 117.98 110.42 1pnx s PHE 18 Ca 0.02 0.28 -0.40 0.00 -0.05 0.00 0.00 56.93 56.78 1pnx s PHE 18 Cb 0.09 0.54 -0.18 0.00 -0.63 0.00 0.00 43.02 42.83 1pnx s PHE 18 CO 0.72 -0.62 2.24 -2.30 -0.05 0.00 0.00 175.22 175.20 1pnx n PRO 19 N -0.22 0.17 0.00 1.99 -0.02 -1.26 0.15 135.00 135.81 1pnx n PRO 19 Ca -0.11 0.04 0.00 0.00 -2.02 0.00 0.00 63.50 61.41 1pnx n PRO 19 Cb 0.62 -1.67 0.00 0.00 -0.02 0.00 0.00 33.50 32.44 1pnx n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1pnx n GLY 20 N 7.19 0.72 3.61 -1.23 0.00 -1.26 -5.05 105.19 109.17 1pnx n GLY 20 Ca 0.54 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 46.13 1pnx n GLY 20 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1pnx s ASP 21 N -2.50 6.38 -0.04 1.61 3.68 0.12 -4.84 116.67 121.08 1pnx s ASP 21 Ca 0.00 1.03 0.11 0.00 2.13 0.00 0.00 52.55 55.81 1pnx s ASP 21 Cb 0.00 -2.54 -0.16 0.00 -1.45 0.00 0.00 42.92 38.77 1pnx s ASP 21 CO 0.00 -1.36 0.19 0.35 0.13 0.00 0.00 175.17 174.48 1pnx n THR 22 N 6.84 0.18 -1.99 1.71 -2.24 -1.26 -4.55 114.28 112.96 1pnx n THR 22 Ca 0.17 -0.30 -0.01 0.00 -2.27 0.00 0.00 64.05 61.64 1pnx n THR 22 Cb 0.47 0.00 0.11 0.00 -2.10 0.00 0.00 70.33 68.82 1pnx n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1pnx n GLY 23 N 2.00 4.24 3.80 3.38 0.00 -1.26 -4.70 105.19 112.64 1pnx n GLY 23 Ca -0.06 -1.48 -0.34 0.00 0.00 0.00 0.00 46.02 44.15 1pnx n GLY 23 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1pnx s SER 24 N -3.11 6.24 0.24 1.61 0.01 -1.26 -4.81 113.70 112.62 1pnx s SER 24 Ca 0.39 1.87 -0.06 0.00 1.31 0.00 0.00 55.95 59.47 1pnx s SER 24 Cb 0.38 -2.55 0.42 0.00 0.21 0.00 0.00 66.02 64.48 1pnx s SER 24 CO -0.06 -0.85 1.72 0.74 0.41 0.00 0.00 173.24 175.19 1pnx h THR 25 N 1.26 0.63 -0.30 1.44 2.02 -1.98 -0.22 112.91 115.75 1pnx h THR 25 Ca -0.49 -0.13 0.07 0.00 0.77 0.00 0.00 66.41 66.64 1pnx h THR 25 Cb 1.22 0.22 -0.08 0.00 -1.74 0.00 0.00 68.15 67.77 1pnx h THR 25 CO 0.59 0.07 -0.27 -0.33 0.37 0.00 0.00 175.52 175.95 1pnx h GLU 26 N 0.37 -0.24 0.45 6.66 3.07 -1.92 0.39 114.58 123.35 1pnx h GLU 26 Ca 0.39 0.02 -0.02 0.00 -0.50 0.00 0.00 59.36 59.25 1pnx h GLU 26 Cb 0.61 0.05 -0.01 0.00 -0.84 0.00 0.00 28.75 28.56 1pnx h GLU 26 CO -0.42 -0.16 -0.36 0.28 -1.40 0.00 0.00 179.01 176.95 1pnx h VAL 27 N -0.25 0.00 -0.74 3.13 2.07 -1.36 -0.31 116.25 118.80 1pnx h VAL 27 Ca 0.15 0.00 0.09 0.00 0.82 0.00 0.00 66.70 67.76 1pnx h VAL 27 Cb 0.49 0.00 -0.11 0.00 -1.52 0.00 0.00 31.29 30.15 1pnx h VAL 27 CO -0.44 0.00 -0.53 1.56 0.02 0.00 0.00 177.57 178.18 1pnx h GLN 28 N -0.78 -0.16 -0.88 1.57 4.20 -0.99 0.70 115.11 118.77 1pnx h GLN 28 Ca -0.06 0.01 0.18 0.00 0.06 0.00 0.00 58.65 58.84 1pnx h GLN 28 Cb 0.65 0.04 -0.11 0.00 0.30 0.00 0.00 27.48 28.36 1pnx h GLN 28 CO 0.01 -0.10 0.44 0.28 -0.67 0.00 0.00 178.83 178.78 1pnx h VAL 29 N -0.16 0.63 0.45 -0.54 2.07 -0.76 0.11 116.25 118.04 1pnx h VAL 29 Ca 0.16 -0.19 -0.02 0.00 0.82 0.00 0.00 66.70 67.47 1pnx h VAL 29 Cb 0.52 0.03 0.00 0.00 -1.52 0.00 0.00 31.29 30.32 1pnx h VAL 29 CO -0.79 0.10 -0.24 0.00 0.02 0.00 0.00 177.57 176.65 1pnx h ALA 30 N 1.62 -0.64 -0.93 1.67 0.00 0.21 0.29 119.26 121.49 1pnx h ALA 30 Ca 0.51 -0.13 0.10 0.00 0.00 0.00 0.00 54.91 55.39 1pnx h ALA 30 Cb 0.84 0.28 -0.07 0.00 0.00 0.00 0.00 17.79 18.84 1pnx h ALA 30 CO -0.43 -0.87 0.60 -0.07 0.00 0.00 0.00 179.25 178.48 1pnx h LEU 31 N -0.64 0.85 -0.53 0.00 4.07 0.17 -0.23 115.31 118.99 1pnx h LEU 31 Ca -0.06 0.03 -0.15 0.00 0.08 0.00 0.00 57.88 57.78 1pnx h LEU 31 Cb 0.51 -0.15 -0.01 0.00 1.08 0.00 0.00 40.66 42.09 1pnx h LEU 31 CO 0.08 0.49 -0.44 -0.07 -1.08 0.00 0.00 178.44 177.41 1pnx h LEU 32 N 0.93 0.74 -1.14 1.67 3.38 -0.75 -0.70 115.31 119.44 1pnx h LEU 32 Ca 0.44 -0.35 -0.06 0.00 0.09 0.00 0.00 57.88 58.00 1pnx h LEU 32 Cb 0.42 -0.21 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 1pnx h LEU 32 CO -0.20 1.08 -0.01 0.74 0.09 0.00 0.00 178.44 180.14 1pnx h THR 33 N 0.56 1.21 0.11 0.22 2.02 0.24 0.94 112.91 118.20 1pnx h THR 33 Ca 0.04 -0.86 -0.01 0.00 0.77 0.00 0.00 66.41 66.35 1pnx h THR 33 Cb 0.99 0.94 0.00 0.00 -1.74 0.00 0.00 68.15 68.35 1pnx h THR 33 CO 0.09 0.30 -0.05 0.25 0.37 0.00 0.00 175.52 176.48 1pnx h LEU 34 N 0.56 -0.12 -0.57 2.58 6.46 -0.67 -1.93 115.31 121.62 1pnx h LEU 34 Ca 0.12 -0.31 0.02 0.00 -0.12 0.00 0.00 57.88 57.58 1pnx h LEU 34 Cb 0.37 0.03 -0.03 0.00 -0.73 0.00 0.00 40.66 40.30 1pnx h LEU 34 CO 0.01 0.26 0.36 0.03 -0.62 0.00 0.00 178.44 178.48 1pnx h ARG 35 N -0.52 0.70 0.29 1.25 3.08 -0.87 -2.43 114.38 115.88 1pnx h ARG 35 Ca -0.01 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 60.00 1pnx h ARG 35 Cb 0.42 -0.16 -0.03 0.00 0.08 0.00 0.00 29.97 30.28 1pnx h ARG 35 CO 0.02 0.46 -0.44 0.82 -1.07 0.00 0.00 179.97 179.76 1pnx h ILE 36 N 0.72 0.12 -0.50 2.04 2.04 -0.80 -0.63 117.51 120.51 1pnx h ILE 36 Ca 0.22 0.00 0.10 0.00 1.00 0.00 0.00 64.86 66.18 1pnx h ILE 36 Cb -0.03 0.12 -0.09 0.00 -0.74 0.00 0.00 36.82 36.09 1pnx h ILE 36 CO -0.08 0.00 -0.06 0.78 0.00 0.00 0.00 178.15 178.79 1pnx h ASN 37 N -0.79 -0.34 -0.29 1.72 -0.26 -1.18 1.31 115.58 115.74 1pnx h ASN 37 Ca -0.02 0.14 0.05 0.00 -0.56 0.00 0.00 56.30 55.91 1pnx h ASN 37 Cb 0.75 0.26 -0.05 0.00 -1.06 0.00 0.00 38.32 38.22 1pnx h ASN 37 CO -0.15 -0.12 -0.03 0.03 -1.06 0.00 0.00 177.43 176.10 1pnx h ARG 38 N 0.05 0.05 0.01 0.81 2.47 -1.12 0.13 114.38 116.78 1pnx h ARG 38 Ca 0.25 -0.00 -0.00 0.00 -1.26 0.00 0.00 59.98 58.96 1pnx h ARG 38 Cb 0.38 -0.01 0.00 0.00 -1.65 0.00 0.00 29.97 28.69 1pnx h ARG 38 CO -0.47 0.03 -0.00 1.25 0.56 0.00 0.00 179.97 181.34 1pnx h LEU 39 N 0.05 -0.01 -1.51 3.04 6.46 0.60 0.34 115.31 124.27 1pnx h LEU 39 Ca 0.14 -0.14 0.20 0.00 -0.12 0.00 0.00 57.88 57.96 1pnx h LEU 39 Cb 0.20 0.00 -0.07 0.00 -0.73 0.00 0.00 40.66 40.06 1pnx h LEU 39 CO -0.26 0.14 0.59 0.28 -0.62 0.00 0.00 178.44 178.57 1pnx h SER 40 N -0.15 0.41 0.16 1.25 0.02 0.20 0.15 113.55 115.58 1pnx h SER 40 Ca -0.00 0.04 -0.01 0.00 -0.84 0.00 0.00 61.79 60.98 1pnx h SER 40 Cb 0.15 -0.03 0.00 0.00 0.14 0.00 0.00 62.40 62.66 1pnx h SER 40 CO 0.00 0.16 -0.08 -0.08 -1.14 0.00 0.00 176.83 175.70 1pnx h GLU 41 N 0.41 -0.21 -0.90 3.45 4.57 0.28 -2.21 114.58 119.97 1pnx h GLU 41 Ca 0.47 0.01 0.29 0.00 -1.18 0.00 0.00 59.36 58.95 1pnx h GLU 41 Cb 1.16 0.05 -0.17 0.00 -0.16 0.00 0.00 28.75 29.63 1pnx h GLU 41 CO -0.18 -0.14 0.16 1.58 -1.18 0.00 0.00 179.01 179.26 1pnx n HIS 42 N -2.86 0.72 0.54 0.92 -0.00 0.11 0.14 115.22 114.79 1pnx n HIS 42 Ca -0.03 1.08 0.12 0.00 0.46 0.00 0.00 57.72 59.35 1pnx n HIS 42 Cb 0.09 -1.27 0.45 0.00 -0.12 0.00 0.00 29.99 29.14 1pnx n HIS 42 CO 0.00 0.00 0.00 1.28 0.46 0.00 0.00 176.34 178.08 1pnx n LEU 43 N -5.23 0.53 0.22 0.27 4.77 0.45 -2.54 117.00 115.47 1pnx n LEU 43 Ca 0.25 0.60 0.08 0.00 -0.03 0.00 0.00 56.01 56.91 1pnx n LEU 43 Cb 0.84 -0.48 0.51 0.00 -2.33 0.00 0.00 43.42 41.95 1pnx n LEU 43 CO -0.04 -0.35 0.82 0.11 -1.33 0.00 0.00 177.39 176.60 1pnx h LYS 44 N 0.00 0.00 -6.08 3.23 1.57 0.18 -3.35 116.57 112.12 1pnx h LYS 44 Ca 0.00 0.00 -0.52 0.00 -1.87 0.00 0.00 60.65 58.26 1pnx h LYS 44 Cb 0.47 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.73 1pnx h LYS 44 CO 0.00 0.26 -0.39 0.08 -0.57 0.00 0.00 179.45 178.83 1pnx s VAL 45 N -4.01 2.42 -1.31 0.50 1.01 -1.05 -4.66 120.40 113.29 1pnx s VAL 45 Ca -0.02 -1.44 -0.02 0.00 0.00 0.00 0.00 61.98 60.50 1pnx s VAL 45 Cb 0.13 -2.86 0.01 0.00 0.00 0.00 0.00 36.38 33.66 1pnx s VAL 45 CO 0.65 0.00 0.82 1.41 0.00 0.00 0.00 175.10 177.98 1pnx n HIS 46 N -1.52 -2.07 0.53 5.22 8.25 -1.26 -4.81 115.22 119.56 1pnx n HIS 46 Ca 0.02 0.88 0.06 0.00 -0.26 0.00 0.00 57.72 58.42 1pnx n HIS 46 Cb 0.63 -4.54 0.29 0.00 1.12 0.00 0.00 29.99 27.49 1pnx n HIS 46 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1pnx n LYS 47 N -4.32 0.12 0.02 -0.41 5.02 -1.26 -2.12 118.16 115.20 1pnx n LYS 47 Ca -0.25 0.21 0.01 0.00 -2.02 0.00 0.00 58.31 56.26 1pnx n LYS 47 Cb 0.65 -1.50 -0.10 0.00 -0.02 0.00 0.00 35.03 34.07 1pnx n LYS 47 CO 0.00 0.00 0.00 1.63 -0.52 0.00 0.00 177.40 178.51 1pnx n LYS 48 N -1.36 0.63 -1.09 1.97 5.02 -1.26 -4.64 118.16 117.43 1pnx n LYS 48 Ca 0.05 0.14 -0.40 0.00 -2.02 0.00 0.00 58.31 56.08 1pnx n LYS 48 Cb 0.11 -1.74 -0.08 0.00 -0.02 0.00 0.00 35.03 33.30 1pnx n LYS 48 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1pnx n ASP 49 N -2.79 2.04 -0.09 4.39 2.03 -0.90 -4.59 116.55 116.65 1pnx n ASP 49 Ca -0.11 -2.61 -0.06 0.00 0.52 0.00 0.00 54.79 52.52 1pnx n ASP 49 Cb 0.83 -1.04 0.13 0.00 -0.72 0.00 0.00 41.12 40.31 1pnx n ASP 49 CO 0.00 0.00 0.00 0.45 -1.92 0.00 0.00 177.20 175.73 1pnx h HIS 50 N 9.02 0.83 -0.82 -0.67 3.86 -1.85 -2.96 115.15 122.56 1pnx h HIS 50 Ca 0.32 -0.16 0.14 0.00 -1.16 0.00 0.00 60.37 59.51 1pnx h HIS 50 Cb 0.73 -0.21 -0.09 0.00 1.06 0.00 0.00 27.41 28.90 1pnx h HIS 50 CO 1.15 0.85 0.40 0.45 0.86 0.00 0.00 177.93 181.64 1pnx h HIS 51 N 0.68 0.70 -0.16 2.45 3.86 -2.00 0.98 115.15 121.66 1pnx h HIS 51 Ca 0.11 0.03 -0.14 0.00 -1.16 0.00 0.00 60.37 59.22 1pnx h HIS 51 Cb 0.62 -0.19 -0.01 0.00 1.06 0.00 0.00 27.41 28.89 1pnx h HIS 51 CO 0.03 0.15 -0.49 0.77 0.86 0.00 0.00 177.93 179.25 1pnx h SER 52 N 0.57 0.47 -0.68 2.45 0.02 -1.91 -3.11 113.55 111.36 1pnx h SER 52 Ca 0.45 -0.23 0.08 0.00 -0.84 0.00 0.00 61.79 61.24 1pnx h SER 52 Cb 0.65 -0.13 -0.04 0.00 0.14 0.00 0.00 62.40 63.01 1pnx h SER 52 CO -0.37 0.89 0.45 -0.74 -1.14 0.00 0.00 176.83 175.91 1pnx h HIS 53 N 0.34 0.64 -0.69 3.45 6.17 -0.67 0.19 115.15 124.59 1pnx h HIS 53 Ca 0.02 0.02 -0.04 0.00 0.71 0.00 0.00 60.37 61.07 1pnx h HIS 53 Cb 0.99 -0.21 -0.03 0.00 2.52 0.00 0.00 27.41 30.68 1pnx h HIS 53 CO 0.03 0.33 0.28 -0.09 0.71 0.00 0.00 177.93 179.19 1pnx h ARG 54 N 0.62 1.04 -0.90 5.26 2.43 -1.36 -0.17 114.38 121.30 1pnx h ARG 54 Ca 0.30 -0.19 0.13 0.00 -0.81 0.00 0.00 59.98 59.41 1pnx h ARG 54 Cb 0.37 -0.17 -0.07 0.00 -0.42 0.00 0.00 29.97 29.68 1pnx h ARG 54 CO -0.10 0.86 0.58 0.78 -1.51 0.00 0.00 179.97 180.58 1pnx h GLY 55 N 0.99 1.29 0.63 2.80 0.00 -0.71 -1.19 103.07 106.88 1pnx h GLY 55 Ca 0.23 -0.34 -0.02 0.00 0.00 0.00 0.00 47.33 47.21 1pnx h GLY 55 CO -0.02 0.13 -0.04 -2.00 0.00 0.00 0.00 176.54 174.61 1pnx h LEU 56 N 0.79 0.14 -1.40 3.11 5.85 -0.59 -1.78 115.31 121.42 1pnx h LEU 56 Ca 0.44 -0.44 0.28 0.00 0.84 0.00 0.00 57.88 59.00 1pnx h LEU 56 Cb 0.60 -0.04 -0.09 0.00 0.37 0.00 0.00 40.66 41.50 1pnx h LEU 56 CO -0.21 0.55 0.68 -0.07 -0.34 0.00 0.00 178.44 179.06 1pnx h LEU 57 N -0.27 0.41 -0.00 2.25 4.07 0.04 0.14 115.31 121.95 1pnx h LEU 57 Ca 0.01 0.08 -0.11 0.00 0.08 0.00 0.00 57.88 57.94 1pnx h LEU 57 Cb 0.50 0.02 0.01 0.00 1.08 0.00 0.00 40.66 42.27 1pnx h LEU 57 CO 0.01 0.07 -0.44 0.24 -1.08 0.00 0.00 178.44 177.24 1pnx h MET 58 N 0.36 0.30 0.37 1.13 2.86 -1.10 -1.43 114.93 117.41 1pnx h MET 58 Ca 0.60 -0.32 -0.01 0.00 -2.06 0.00 0.00 59.70 57.91 1pnx h MET 58 Cb 1.58 0.09 -0.02 0.00 0.06 0.00 0.00 31.60 33.32 1pnx h MET 58 CO -0.28 1.02 -0.32 0.52 1.06 0.00 0.00 176.91 178.91 1pnx h MET 59 N -0.29 -0.67 -0.96 1.72 2.86 -0.10 0.40 114.93 117.89 1pnx h MET 59 Ca -0.06 0.05 0.16 0.00 -2.06 0.00 0.00 59.70 57.79 1pnx h MET 59 Cb 1.18 0.15 -0.09 0.00 0.06 0.00 0.00 31.60 32.91 1pnx h MET 59 CO 0.09 -0.45 0.61 0.28 1.06 0.00 0.00 176.91 178.50 1pnx h VAL 60 N -0.70 0.79 0.75 -2.22 2.07 -0.93 -0.05 116.25 115.96 1pnx h VAL 60 Ca -0.03 -0.26 -0.04 0.00 0.82 0.00 0.00 66.70 67.19 1pnx h VAL 60 Cb 0.62 -0.03 0.01 0.00 -1.52 0.00 0.00 31.29 30.36 1pnx h VAL 60 CO -0.03 0.14 -0.36 1.23 0.02 0.00 0.00 177.57 178.57 1pnx h GLY 61 N 0.76 -1.04 1.11 2.17 0.00 0.14 -1.09 103.07 105.11 1pnx h GLY 61 Ca 0.51 0.39 0.11 0.00 0.00 0.00 0.00 47.33 48.33 1pnx h GLY 61 CO -0.28 -0.38 0.34 -1.61 0.00 0.00 0.00 176.54 174.62 1pnx h GLN 62 N -1.06 0.00 0.11 4.80 5.75 0.28 -1.65 115.11 123.34 1pnx h GLN 62 Ca -0.10 0.00 -0.01 0.00 -0.15 0.00 0.00 58.65 58.39 1pnx h GLN 62 Cb 0.77 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.32 1pnx h GLN 62 CO 0.17 0.00 -0.05 -0.09 -2.65 0.00 0.00 178.83 176.20 1pnx h ARG 63 N 0.00 -0.14 0.00 1.69 2.43 -0.82 -2.52 114.38 115.02 1pnx h ARG 63 Ca 0.17 0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.35 1pnx h ARG 63 Cb 0.86 0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.44 1pnx h ARG 63 CO -0.00 0.12 0.17 0.07 -1.51 0.00 0.00 179.97 178.82 1pnx h ARG 64 N -1.00 0.00 0.00 0.20 0.11 -0.74 0.19 114.38 113.14 1pnx h ARG 64 Ca -0.02 0.00 -0.26 0.00 0.10 0.00 0.00 59.98 59.80 1pnx h ARG 64 Cb 0.33 0.00 -0.04 0.00 1.11 0.00 0.00 29.97 31.37 1pnx h ARG 64 CO 0.02 0.00 -1.47 -0.09 0.10 0.00 0.00 179.97 178.53 1pnx h ARG 65 N 0.00 0.00 -0.01 0.08 2.43 -1.31 -2.64 114.38 112.93 1pnx h ARG 65 Ca 0.00 0.00 -0.23 0.00 -0.81 0.00 0.00 59.98 58.94 1pnx h ARG 65 Cb 0.35 0.00 0.02 0.00 -0.42 0.00 0.00 29.97 29.91 1pnx h ARG 65 CO 0.00 0.66 -0.88 -0.07 -1.51 0.00 0.00 179.97 178.16 1pnx h LEU 66 N 0.00 0.79 -0.67 3.80 3.38 -0.22 -3.03 115.31 119.36 1pnx h LEU 66 Ca -0.19 -0.74 0.00 0.00 0.09 0.00 0.00 57.88 57.04 1pnx h LEU 66 Cb 1.93 -0.24 -0.03 0.00 0.09 0.00 0.00 40.66 42.41 1pnx h LEU 66 CO 0.10 1.43 0.43 -0.07 0.09 0.00 0.00 178.44 180.41 1pnx h LEU 67 N 0.24 0.78 -1.25 1.67 3.38 -1.29 -0.65 115.31 118.19 1pnx h LEU 67 Ca -0.11 -0.03 0.15 0.00 0.09 0.00 0.00 57.88 57.98 1pnx h LEU 67 Cb 1.55 -0.20 -0.08 0.00 0.09 0.00 0.00 40.66 42.03 1pnx h LEU 67 CO 0.17 0.58 0.59 -0.09 0.09 0.00 0.00 178.44 179.78 1pnx h ARG 68 N 0.91 0.68 -0.05 1.13 2.43 -1.46 0.17 114.38 118.19 1pnx h ARG 68 Ca 0.24 -0.04 -0.10 0.00 -0.81 0.00 0.00 59.98 59.27 1pnx h ARG 68 Cb -0.08 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 29.30 1pnx h ARG 68 CO -0.05 0.45 -0.43 -0.92 -1.51 0.00 0.00 179.97 177.52 1pnx h TYR 69 N 0.70 0.14 0.29 2.20 3.20 -1.02 -3.13 116.97 119.35 1pnx h TYR 69 Ca 0.47 -0.04 -0.01 0.00 3.14 0.00 0.00 58.73 62.29 1pnx h TYR 69 Cb 0.76 -0.03 0.00 0.00 1.54 0.00 0.00 36.73 39.00 1pnx h TYR 69 CO -0.00 0.53 -0.14 1.25 -1.64 0.00 0.00 178.16 178.15 1pnx h LEU 70 N 0.10 -0.33 -0.01 2.82 7.12 0.17 -2.52 115.31 122.65 1pnx h LEU 70 Ca 0.01 -0.18 0.00 0.00 0.13 0.00 0.00 57.88 57.84 1pnx h LEU 70 Cb 0.80 0.09 -0.00 0.00 -0.53 0.00 0.00 40.66 41.01 1pnx h LEU 70 CO 0.06 0.03 -0.03 1.56 -0.13 0.00 0.00 178.44 179.93 1pnx h GLN 71 N -0.73 -0.03 -0.61 1.25 4.20 -1.49 0.79 115.11 118.48 1pnx h GLN 71 Ca -0.04 0.00 0.12 0.00 0.06 0.00 0.00 58.65 58.79 1pnx h GLN 71 Cb 0.49 0.01 -0.11 0.00 0.30 0.00 0.00 27.48 28.17 1pnx h GLN 71 CO 0.07 -0.02 -0.17 -2.13 -0.67 0.00 0.00 178.83 175.91 1pnx n ARG 72 N -2.75 -0.07 0.00 1.46 0.63 -1.18 -2.52 116.66 112.22 1pnx n ARG 72 Ca -0.00 0.95 0.00 0.00 -0.92 0.00 0.00 57.85 57.88 1pnx n ARG 72 Cb 0.02 -1.42 0.00 0.00 0.45 0.00 0.00 32.46 31.51 1pnx n ARG 72 CO 0.00 0.00 0.00 0.39 -2.51 0.00 0.00 177.63 175.51 1pnx n GLU 73 N -4.98 0.00 -3.40 -0.14 -0.58 -0.54 -4.77 120.64 106.23 1pnx n GLU 73 Ca 0.09 0.00 -0.44 0.00 -0.42 0.00 0.00 57.16 56.39 1pnx n GLU 73 Cb 0.29 -0.15 -0.05 0.00 -0.57 0.00 0.00 31.44 30.96 1pnx n GLU 73 CO 0.00 0.00 0.00 0.34 -0.48 0.00 0.00 177.13 176.99 1pnx s ASP 74 N -1.03 6.14 0.24 1.62 -1.08 0.16 -4.92 116.67 117.81 1pnx s ASP 74 Ca 0.00 -2.11 0.17 0.00 -0.52 0.00 0.00 52.55 50.09 1pnx s ASP 74 Cb 0.00 -2.14 0.89 0.00 -1.46 0.00 0.00 42.92 40.22 1pnx s ASP 74 CO 0.00 -0.72 1.51 -0.81 0.52 0.00 0.00 175.17 175.67 1pnx n PRO 75 N 4.74 0.11 -0.06 4.34 -0.04 -1.05 -2.69 135.00 140.35 1pnx n PRO 75 Ca -0.04 0.59 -0.06 0.00 -0.04 0.00 0.00 63.50 63.95 1pnx n PRO 75 Cb 0.42 -1.85 -0.04 0.00 -0.04 0.00 0.00 33.50 31.99 1pnx n PRO 75 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1pnx h GLU 76 N 0.00 0.00 -0.89 0.54 4.57 -1.89 -3.19 114.58 113.72 1pnx h GLU 76 Ca 0.00 0.00 0.22 0.00 -1.18 0.00 0.00 59.36 58.40 1pnx h GLU 76 Cb 0.02 0.00 -0.06 0.00 -0.16 0.00 0.00 28.75 28.55 1pnx h GLU 76 CO 0.00 0.27 0.61 0.00 -1.18 0.00 0.00 179.01 178.71 1pnx h ARG 77 N -1.00 0.25 0.14 1.92 3.08 -1.90 -0.17 114.38 116.70 1pnx h ARG 77 Ca -0.03 -0.01 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 1pnx h ARG 77 Cb 0.41 -0.06 -0.00 0.00 0.08 0.00 0.00 29.97 30.40 1pnx h ARG 77 CO -0.02 0.16 -0.09 -0.92 -1.07 0.00 0.00 179.97 178.04 1pnx h TYR 78 N 0.26 -0.24 -0.86 3.04 3.20 -1.63 0.66 116.97 121.41 1pnx h TYR 78 Ca 0.45 -0.00 0.23 0.00 3.14 0.00 0.00 58.73 62.56 1pnx h TYR 78 Cb 1.36 0.09 -0.04 0.00 1.54 0.00 0.00 36.73 39.67 1pnx h TYR 78 CO -0.00 -0.13 0.60 0.00 -1.64 0.00 0.00 178.16 176.99 1pnx h ARG 79 N -0.22 0.11 0.05 1.82 3.08 -1.37 0.56 114.38 118.41 1pnx h ARG 79 Ca -0.02 -0.01 -0.00 0.00 0.07 0.00 0.00 59.98 60.02 1pnx h ARG 79 Cb 0.17 -0.03 0.00 0.00 0.08 0.00 0.00 29.97 30.20 1pnx h ARG 79 CO 0.02 0.08 -0.02 0.00 -1.07 0.00 0.00 179.97 178.97 1pnx h ALA 80 N 1.59 -0.06 0.12 0.04 0.00 -0.52 -2.65 119.26 117.78 1pnx h ALA 80 Ca 0.42 -0.17 -0.01 0.00 0.00 0.00 0.00 54.91 55.16 1pnx h ALA 80 Cb 1.48 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.30 1pnx h ALA 80 CO -0.06 -0.37 -0.06 1.25 0.00 0.00 0.00 179.25 180.02 1pnx h LEU 81 N -0.40 -0.14 0.00 0.00 6.46 0.25 -2.45 115.31 119.04 1pnx h LEU 81 Ca -0.01 0.01 0.00 0.00 -0.12 0.00 0.00 57.88 57.76 1pnx h LEU 81 Cb 0.36 0.04 0.00 0.00 -0.73 0.00 0.00 40.66 40.33 1pnx h LEU 81 CO 0.01 -0.10 0.00 -0.38 -0.62 0.00 0.00 178.44 177.35 1pnx n ILE 82 N -5.16 0.00 -0.29 4.05 5.41 -0.46 -0.36 119.36 122.55 1pnx n ILE 82 Ca -0.08 1.39 0.03 0.00 1.00 0.00 0.00 62.75 65.08 1pnx n ILE 82 Cb 0.09 -2.16 0.08 0.00 -0.71 0.00 0.00 39.64 36.94 1pnx n ILE 82 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 176.55 177.76 1pnx n GLU 83 N -2.07 -0.11 0.00 0.38 0.00 -1.00 0.22 120.64 118.06 1pnx n GLU 83 Ca 0.00 1.22 0.00 0.00 0.00 0.00 0.00 57.16 58.38 1pnx n GLU 83 Cb 0.00 -1.82 0.00 0.00 0.00 0.00 0.00 31.44 29.62 1pnx n GLU 83 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.13 178.30 1pnx n LYS 84 N -5.23 0.00 -0.40 5.31 4.81 -0.92 -2.91 118.16 118.82 1pnx n LYS 84 Ca 0.11 0.15 0.33 0.00 -0.87 0.00 0.00 58.31 58.03 1pnx n LYS 84 Cb 0.36 -1.14 0.63 0.00 0.02 0.00 0.00 35.03 34.90 1pnx n LYS 84 CO 0.00 0.00 0.00 -0.07 1.17 0.00 0.00 177.40 178.50 1pnx h LEU 85 N 0.00 0.25 -0.50 3.14 3.38 0.09 -3.45 115.31 118.21 1pnx h LEU 85 Ca 0.00 0.08 0.00 0.00 0.09 0.00 0.00 57.88 58.05 1pnx h LEU 85 Cb 0.00 0.05 0.00 0.00 0.09 0.00 0.00 40.66 40.80 1pnx h LEU 85 CO 0.00 -0.04 0.00 0.61 0.09 0.00 0.00 178.44 179.10 1pnx n GLY 86 N -1.59 0.93 3.88 0.83 0.00 0.60 -5.07 105.19 104.77 1pnx n GLY 86 Ca 0.31 -0.54 -0.30 0.00 0.00 0.00 0.00 46.02 45.50 1pnx n GLY 86 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1pnx s ILE 87 N -2.50 4.79 0.00 -0.61 1.01 -1.11 -4.87 121.20 117.90 1pnx s ILE 87 Ca 0.00 0.61 0.00 0.00 0.00 0.00 0.00 60.65 61.26 1pnx s ILE 87 Cb 0.00 -3.74 0.00 0.00 0.01 0.00 0.00 42.46 38.73 1pnx s ILE 87 CO 0.00 -0.56 0.00 0.54 0.00 0.00 0.00 174.94 174.92 1pnx n ARG 88 N -1.41 0.00 0.00 2.79 5.12 -1.26 -4.78 116.66 117.12 1pnx n ARG 88 Ca 0.02 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.94 1pnx n ARG 88 Cb 0.54 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.84 1pnx n ARG 88 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11