#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pnx n ASN 9 N 0.00 -4.71 -3.96 0.55 3.02 -1.26 -4.94 115.26 103.96 1pnx n ASN 9 Ca 0.00 1.14 -0.34 0.00 -0.03 0.00 0.00 54.58 55.36 1pnx n ASN 9 Cb 0.00 -3.85 -0.07 0.00 -0.61 0.00 0.00 39.78 35.25 1pnx n ASN 9 CO 0.00 0.00 0.00 -0.11 -2.62 0.00 0.00 177.26 174.53 1pnx n LEU 10 N 1.64 4.12 0.07 3.41 -0.00 -1.26 -4.95 117.00 120.03 1pnx n LEU 10 Ca -0.17 -5.20 0.00 0.00 -0.00 0.00 0.00 56.01 50.64 1pnx n LEU 10 Cb 0.33 -0.99 0.00 0.00 -0.00 0.00 0.00 43.42 42.77 1pnx n LEU 10 CO 0.26 1.69 0.30 -1.20 -0.00 0.00 0.00 177.39 178.44 1pnx n SER 11 N 1.93 0.00 -0.98 1.96 7.64 -1.26 -1.45 113.62 121.45 1pnx n SER 11 Ca 0.23 0.11 0.00 0.00 1.01 0.00 0.00 58.87 60.22 1pnx n SER 11 Cb 0.37 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.57 1pnx n SER 11 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1pnx n ALA 12 N -0.66 2.43 0.11 -0.43 0.00 -1.26 -2.78 120.51 117.92 1pnx n ALA 12 Ca 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 53.44 53.41 1pnx n ALA 12 Cb 0.30 -1.00 0.08 0.00 0.00 0.00 0.00 19.45 18.84 1pnx n ALA 12 CO 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 177.50 177.43 1pnx h LEU 13 N 1.02 0.03 -0.93 0.00 4.07 -1.69 -3.00 115.31 114.82 1pnx h LEU 13 Ca 0.00 -0.02 0.37 0.00 0.08 0.00 0.00 57.88 58.31 1pnx h LEU 13 Cb 0.92 -0.01 -0.14 0.00 1.08 0.00 0.00 40.66 42.50 1pnx h LEU 13 CO 0.00 0.75 0.53 1.17 -1.08 0.00 0.00 178.44 179.81 1pnx n LYS 14 N -3.68 -0.05 -0.02 1.13 4.81 -1.12 0.14 118.16 119.38 1pnx n LYS 14 Ca -0.01 1.13 -0.09 0.00 -0.87 0.00 0.00 58.31 58.47 1pnx n LYS 14 Cb 0.71 -2.09 -0.04 0.00 0.02 0.00 0.00 35.03 33.63 1pnx n LYS 14 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1pnx h ARG 15 N 0.00 0.01 -0.24 1.64 2.47 -1.82 0.18 114.38 116.62 1pnx h ARG 15 Ca 0.72 -0.00 -0.00 0.00 -1.26 0.00 0.00 59.98 59.44 1pnx h ARG 15 Cb 2.03 -0.00 -0.01 0.00 -1.65 0.00 0.00 29.97 30.33 1pnx h ARG 15 CO -0.58 0.01 0.14 1.25 0.56 0.00 0.00 179.97 181.35 1pnx h HIS 16 N 0.01 0.32 -0.92 3.04 2.76 0.10 0.28 115.15 120.74 1pnx h HIS 16 Ca 0.07 -0.00 0.25 0.00 -2.20 0.00 0.00 60.37 58.49 1pnx h HIS 16 Cb 0.10 -0.10 -0.14 0.00 1.55 0.00 0.00 27.41 28.81 1pnx h HIS 16 CO -0.17 0.25 0.35 -0.09 -1.30 0.00 0.00 177.93 176.97 1pnx h ARG 17 N 0.30 0.27 0.03 5.26 2.43 -0.50 0.47 114.38 122.63 1pnx h ARG 17 Ca 0.09 -0.02 -0.25 0.00 -0.81 0.00 0.00 59.98 58.99 1pnx h ARG 17 Cb 0.02 -0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 29.49 1pnx h ARG 17 CO -0.02 0.18 -1.28 1.96 -1.51 0.00 0.00 179.97 179.30 1pnx h GLN 18 N 0.27 0.07 -0.54 0.20 4.20 0.01 -3.31 115.11 116.01 1pnx h GLN 18 Ca 0.60 -0.12 0.06 0.00 0.06 0.00 0.00 58.65 59.25 1pnx h GLN 18 Cb 1.25 0.05 -0.05 0.00 0.30 0.00 0.00 27.48 29.02 1pnx h GLN 18 CO -0.62 0.93 0.25 0.66 -0.67 0.00 0.00 178.83 179.38 1pnx h SER 19 N 0.02 0.34 -0.96 1.46 4.64 0.17 -1.46 113.55 117.76 1pnx h SER 19 Ca -0.13 0.04 0.06 0.00 -0.47 0.00 0.00 61.79 61.30 1pnx h SER 19 Cb 1.89 -0.01 -0.06 0.00 -0.31 0.00 0.00 62.40 63.90 1pnx h SER 19 CO 0.13 0.22 0.61 -0.07 -0.87 0.00 0.00 176.83 176.86 1pnx h LEU 20 N 0.48 0.98 0.76 5.97 3.38 -1.43 0.39 115.31 125.85 1pnx h LEU 20 Ca 0.25 0.01 -0.04 0.00 0.09 0.00 0.00 57.88 58.19 1pnx h LEU 20 Cb 0.21 -0.20 0.01 0.00 0.09 0.00 0.00 40.66 40.76 1pnx h LEU 20 CO -0.20 0.63 -0.37 0.11 0.09 0.00 0.00 178.44 178.71 1pnx h LYS 21 N 1.12 -0.98 -0.80 1.13 1.57 -1.39 -1.51 116.57 115.70 1pnx h LYS 21 Ca 0.41 0.07 0.17 0.00 -1.87 0.00 0.00 60.65 59.43 1pnx h LYS 21 Cb 0.15 0.22 -0.11 0.00 0.08 0.00 0.00 32.23 32.57 1pnx h LYS 21 CO -0.17 -0.64 0.30 0.00 -0.57 0.00 0.00 179.45 178.37 1pnx h ARG 22 N -1.22 0.37 -0.15 3.15 3.08 -1.07 0.59 114.38 119.13 1pnx h ARG 22 Ca -0.10 -0.02 0.05 0.00 0.07 0.00 0.00 59.98 59.97 1pnx h ARG 22 Cb 0.80 -0.08 -0.05 0.00 0.08 0.00 0.00 29.97 30.71 1pnx h ARG 22 CO 0.17 0.25 -0.18 -0.09 -1.07 0.00 0.00 179.97 179.05 1pnx h ARG 23 N 0.39 -0.21 -0.76 0.04 2.43 -0.10 0.17 114.38 116.34 1pnx h ARG 23 Ca 0.47 0.01 -0.05 0.00 -0.81 0.00 0.00 59.98 59.60 1pnx h ARG 23 Cb 0.80 0.05 -0.03 0.00 -0.42 0.00 0.00 29.97 30.36 1pnx h ARG 23 CO -0.48 -0.14 0.27 1.25 -1.51 0.00 0.00 179.97 179.36 1pnx h LEU 24 N -0.22 1.07 -0.60 3.80 5.85 0.73 -0.50 115.31 125.45 1pnx h LEU 24 Ca 0.10 -0.18 -0.04 0.00 0.84 0.00 0.00 57.88 58.61 1pnx h LEU 24 Cb 0.37 -0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.10 1pnx h LEU 24 CO -0.28 0.97 0.22 -0.09 -0.34 0.00 0.00 178.44 178.92 1pnx h ARG 25 N 1.11 0.90 0.62 1.25 9.65 0.79 -2.45 114.38 126.25 1pnx h ARG 25 Ca 0.25 -0.17 -0.03 0.00 -1.10 0.00 0.00 59.98 58.93 1pnx h ARG 25 Cb 0.26 -0.14 0.01 0.00 -1.39 0.00 0.00 29.97 28.70 1pnx h ARG 25 CO -0.02 0.78 -0.30 -0.91 2.80 0.00 0.00 179.97 182.33 1pnx h ASN 26 N 0.83 -0.71 -0.90 -3.80 2.35 -0.44 -2.85 115.58 110.06 1pnx h ASN 26 Ca 0.20 0.02 0.33 0.00 -0.55 0.00 0.00 56.30 56.30 1pnx h ASN 26 Cb 0.23 0.18 -0.16 0.00 0.05 0.00 0.00 38.32 38.62 1pnx h ASN 26 CO -0.01 -0.37 0.31 1.17 -1.65 0.00 0.00 177.43 176.87 1pnx n LYS 27 N -4.99 -0.06 0.04 0.81 4.81 -0.22 0.85 118.16 119.40 1pnx n LYS 27 Ca -0.10 1.29 -0.05 0.00 -0.87 0.00 0.00 58.31 58.57 1pnx n LYS 27 Cb 0.33 -2.20 0.15 0.00 0.02 0.00 0.00 35.03 33.33 1pnx n LYS 27 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1pnx h ALA 28 N 1.80 0.95 -0.02 3.14 0.00 -1.37 -2.40 119.26 121.36 1pnx h ALA 28 Ca 0.68 -0.44 -0.01 0.00 0.00 0.00 0.00 54.91 55.15 1pnx h ALA 28 Cb 1.68 -0.10 -0.00 0.00 0.00 0.00 0.00 17.79 19.37 1pnx h ALA 28 CO -0.75 0.63 -0.02 0.87 0.00 0.00 0.00 179.25 179.98 1pnx h LYS 29 N 0.33 0.05 -0.21 0.00 1.57 0.69 -3.17 116.57 115.83 1pnx h LYS 29 Ca 0.03 -0.02 0.02 0.00 -1.87 0.00 0.00 60.65 58.80 1pnx h LYS 29 Cb 0.89 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 33.18 1pnx h LYS 29 CO 0.07 0.51 0.09 0.87 -0.57 0.00 0.00 179.45 180.42 1pnx h LYS 30 N -0.42 0.19 -0.79 3.15 1.57 -1.36 -1.59 116.57 117.33 1pnx h LYS 30 Ca 0.00 -0.01 0.08 0.00 -1.87 0.00 0.00 60.65 58.85 1pnx h LYS 30 Cb 0.50 -0.04 -0.05 0.00 0.08 0.00 0.00 32.23 32.71 1pnx h LYS 30 CO 0.00 0.13 0.52 0.66 -0.57 0.00 0.00 179.45 180.19 1pnx h SER 31 N 0.20 0.70 -0.29 0.86 4.64 -1.52 0.13 113.55 118.27 1pnx h SER 31 Ca 0.09 0.01 -0.02 0.00 -0.47 0.00 0.00 61.79 61.40 1pnx h SER 31 Cb 0.04 -0.14 -0.01 0.00 -0.31 0.00 0.00 62.40 61.98 1pnx h SER 31 CO -0.08 0.43 0.12 0.00 -0.87 0.00 0.00 176.83 176.43 1pnx h ALA 32 N 1.59 0.38 0.22 5.18 0.00 -1.41 -1.21 119.26 124.01 1pnx h ALA 32 Ca 0.35 -0.12 0.01 0.00 0.00 0.00 0.00 54.91 55.15 1pnx h ALA 32 Cb 0.35 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.99 1pnx h ALA 32 CO -0.13 -0.02 -0.45 0.82 0.00 0.00 0.00 179.25 179.47 1pnx h ILE 33 N 0.33 0.12 -0.15 0.00 2.04 0.07 -1.46 117.51 118.46 1pnx h ILE 33 Ca 0.10 0.00 0.04 0.00 1.00 0.00 0.00 64.86 66.00 1pnx h ILE 33 Cb 0.18 0.12 -0.04 0.00 -0.74 0.00 0.00 36.82 36.33 1pnx h ILE 33 CO -0.01 0.00 -0.13 0.11 0.00 0.00 0.00 178.15 178.13 1pnx h LYS 34 N -0.75 -0.14 -0.43 2.37 1.57 -0.75 0.07 116.57 118.51 1pnx h LYS 34 Ca -0.00 0.01 0.09 0.00 -1.87 0.00 0.00 60.65 58.87 1pnx h LYS 34 Cb 0.73 0.03 -0.09 0.00 0.08 0.00 0.00 32.23 32.98 1pnx h LYS 34 CO -0.19 -0.09 -0.16 1.15 -0.57 0.00 0.00 179.45 179.59 1pnx h THR 35 N -0.14 0.48 -0.61 -0.16 2.02 -0.99 -1.06 112.91 112.44 1pnx h THR 35 Ca 0.10 0.00 -0.08 0.00 0.77 0.00 0.00 66.41 67.20 1pnx h THR 35 Cb 0.28 0.48 -0.02 0.00 -1.74 0.00 0.00 68.15 67.15 1pnx h THR 35 CO -0.23 0.00 0.08 -0.07 0.37 0.00 0.00 175.52 175.67 1pnx h LEU 36 N -0.06 0.99 0.11 2.58 3.38 -0.93 -0.83 115.31 120.54 1pnx h LEU 36 Ca 0.21 -0.27 0.02 0.00 0.09 0.00 0.00 57.88 57.93 1pnx h LEU 36 Cb 0.38 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.83 1pnx h LEU 36 CO -0.48 1.01 -0.32 0.28 0.09 0.00 0.00 178.44 179.02 1pnx h SER 37 N 0.93 -0.92 0.52 -0.43 0.02 0.10 0.18 113.55 113.95 1pnx h SER 37 Ca 0.18 0.11 -0.02 0.00 -0.84 0.00 0.00 61.79 61.22 1pnx h SER 37 Cb 0.45 0.35 -0.00 0.00 0.14 0.00 0.00 62.40 63.34 1pnx h SER 37 CO 0.02 -0.41 -0.32 0.11 -1.14 0.00 0.00 176.83 175.09 1pnx h LYS 38 N -0.54 -0.75 -0.32 3.45 1.57 -1.22 0.55 116.57 119.30 1pnx h LYS 38 Ca 0.03 0.05 0.05 0.00 -1.87 0.00 0.00 60.65 58.92 1pnx h LYS 38 Cb 0.57 0.17 -0.05 0.00 0.08 0.00 0.00 32.23 33.00 1pnx h LYS 38 CO -0.19 -0.50 -0.11 1.17 -0.57 0.00 0.00 179.45 179.24 1pnx n LYS 39 N -4.34 -0.06 0.19 3.15 0.00 -0.32 0.12 118.16 116.89 1pnx n LYS 39 Ca -0.10 0.49 -0.12 0.00 0.00 0.00 0.00 58.31 58.59 1pnx n LYS 39 Cb 0.32 -0.73 -0.07 0.00 0.00 0.00 0.00 35.03 34.55 1pnx n LYS 39 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1pnx h ALA 40 N 0.49 -0.54 -0.90 3.14 0.00 -0.23 -2.50 119.26 118.73 1pnx h ALA 40 Ca 0.12 -0.18 0.21 0.00 0.00 0.00 0.00 54.91 55.06 1pnx h ALA 40 Cb 0.20 0.21 -0.12 0.00 0.00 0.00 0.00 17.79 18.08 1pnx h ALA 40 CO -0.32 -0.57 0.42 0.28 0.00 0.00 0.00 179.25 179.05 1pnx h VAL 41 N -1.00 0.52 0.00 0.00 2.07 0.32 0.46 116.25 118.63 1pnx h VAL 41 Ca -0.06 -0.15 -0.07 0.00 0.82 0.00 0.00 66.70 67.24 1pnx h VAL 41 Cb 0.54 0.03 -0.01 0.00 -1.52 0.00 0.00 31.29 30.33 1pnx h VAL 41 CO 0.09 0.08 -0.34 -0.61 0.02 0.00 0.00 177.57 176.81 1pnx h GLN 42 N 0.45 0.00 -0.03 1.57 -0.00 0.49 0.35 115.11 117.94 1pnx h GLN 42 Ca 0.55 0.00 -0.17 0.00 -0.00 0.00 0.00 58.65 59.03 1pnx h GLN 42 Cb 1.00 0.00 0.01 0.00 0.00 0.00 0.00 27.48 28.50 1pnx h GLN 42 CO -0.50 0.34 -0.65 -0.07 0.00 0.00 0.00 178.83 177.96 1pnx h LEU 43 N 0.00 0.62 -0.59 -2.39 3.38 0.32 -2.02 115.31 114.63 1pnx h LEU 43 Ca -0.00 -0.72 -0.02 0.00 0.09 0.00 0.00 57.88 57.23 1pnx h LEU 43 Cb 0.67 -0.19 -0.03 0.00 0.09 0.00 0.00 40.66 41.21 1pnx h LEU 43 CO 0.04 1.26 0.30 0.00 0.09 0.00 0.00 178.44 180.14 1pnx h ALA 44 N 0.37 0.76 -0.44 1.53 0.00 -0.95 -2.08 119.26 118.46 1pnx h ALA 44 Ca -0.07 -0.11 0.04 0.00 0.00 0.00 0.00 54.91 54.77 1pnx h ALA 44 Cb 1.33 -0.23 -0.06 0.00 0.00 0.00 0.00 17.79 18.82 1pnx h ALA 44 CO 0.13 0.30 -0.36 0.37 0.00 0.00 0.00 179.25 179.69 1pnx h GLN 45 N 0.80 -0.12 0.00 0.00 -0.00 -0.19 0.69 115.11 116.28 1pnx h GLN 45 Ca 0.21 0.01 0.00 0.00 -0.00 0.00 0.00 58.65 58.86 1pnx h GLN 45 Cb 0.08 0.03 0.00 0.00 0.00 0.00 0.00 27.48 27.59 1pnx h GLN 45 CO -0.03 -0.08 0.00 0.39 0.00 0.00 0.00 178.83 179.11 1pnx n GLU 46 N -4.39 0.37 -0.41 1.69 1.02 -0.77 -4.84 120.64 113.31 1pnx n GLU 46 Ca -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.13 1pnx n GLU 46 Cb 0.19 -1.22 0.00 0.00 -0.02 0.00 0.00 31.44 30.39 1pnx n GLU 46 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1pnx n GLY 47 N -0.19 2.18 3.55 0.62 0.00 0.24 -4.98 105.19 106.61 1pnx n GLY 47 Ca 0.04 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.71 1pnx n GLY 47 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pnx s LYS 48 N -0.00 2.73 0.00 1.61 1.02 -0.81 -4.76 119.74 119.53 1pnx s LYS 48 Ca 0.00 0.09 0.00 0.00 0.02 0.00 0.00 55.97 56.08 1pnx s LYS 48 Cb 0.00 -4.67 0.00 0.00 -0.52 0.00 0.00 37.83 32.64 1pnx s LYS 48 CO 0.00 -2.85 0.47 0.00 -0.92 0.00 0.00 175.35 172.05 1pnx n ALA 49 N 12.52 0.00 -0.37 5.17 0.00 -1.26 -2.44 120.51 134.14 1pnx n ALA 49 Ca 0.26 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.70 1pnx n ALA 49 Cb 0.50 0.14 0.00 0.00 0.00 0.00 0.00 19.45 20.09 1pnx n ALA 49 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1pnx n GLU 50 N -0.75 0.00 0.22 0.00 1.02 -1.26 -1.23 120.64 118.64 1pnx n GLU 50 Ca 0.00 0.54 0.16 0.00 -0.02 0.00 0.00 57.16 57.84 1pnx n GLU 50 Cb 0.00 -0.91 0.83 0.00 -0.02 0.00 0.00 31.44 31.35 1pnx n GLU 50 CO 0.00 0.00 0.00 1.05 1.18 0.00 0.00 177.13 179.36 1pnx h GLU 51 N 0.00 0.00 -0.33 3.49 4.11 -1.99 -0.07 114.58 119.79 1pnx h GLU 51 Ca 0.00 0.00 -0.04 0.00 0.07 0.00 0.00 59.36 59.39 1pnx h GLU 51 Cb 0.00 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.24 1pnx h GLU 51 CO 0.00 0.00 0.04 0.00 0.07 0.00 0.00 179.01 179.12 1pnx h ALA 52 N 1.84 0.44 -0.03 1.06 0.00 -0.82 -1.98 119.26 119.77 1pnx h ALA 52 Ca 0.07 -0.21 -0.02 0.00 0.00 0.00 0.00 54.91 54.75 1pnx h ALA 52 Cb 0.35 -0.12 -0.00 0.00 0.00 0.00 0.00 17.79 18.02 1pnx h ALA 52 CO -0.00 0.14 -0.05 -0.07 0.00 0.00 0.00 179.25 179.28 1pnx h LEU 53 N 0.37 0.09 -0.83 0.00 3.38 -0.51 -1.78 115.31 116.03 1pnx h LEU 53 Ca 0.10 -0.55 0.16 0.00 0.09 0.00 0.00 57.88 57.68 1pnx h LEU 53 Cb 0.37 -0.03 -0.16 0.00 0.09 0.00 0.00 40.66 40.94 1pnx h LEU 53 CO 0.01 0.62 -0.24 0.11 0.09 0.00 0.00 178.44 179.03 1pnx h LYS 54 N -0.44 -0.01 -0.28 1.13 1.57 -1.03 0.42 116.57 117.92 1pnx h LYS 54 Ca 0.00 0.00 -0.07 0.00 -1.87 0.00 0.00 60.65 58.71 1pnx h LYS 54 Cb 0.60 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.91 1pnx h LYS 54 CO 0.01 -0.01 -0.10 0.82 -0.57 0.00 0.00 179.45 179.60 1pnx h ILE 55 N -0.02 1.29 -0.58 1.86 2.04 -1.39 -3.10 117.51 117.61 1pnx h ILE 55 Ca 0.38 -1.16 0.12 0.00 1.00 0.00 0.00 64.86 65.20 1pnx h ILE 55 Cb 0.61 1.45 -0.11 0.00 -0.74 0.00 0.00 36.82 38.03 1pnx h ILE 55 CO -0.86 0.37 -0.16 -0.03 0.00 0.00 0.00 178.15 177.47 1pnx h MET 56 N 0.32 -0.02 -0.96 2.37 4.05 0.63 0.11 114.93 121.43 1pnx h MET 56 Ca 0.07 0.00 0.16 0.00 -0.28 0.00 0.00 59.70 59.65 1pnx h MET 56 Cb 0.60 0.00 -0.10 0.00 -0.80 0.00 0.00 31.60 31.30 1pnx h MET 56 CO 0.03 -0.01 0.57 0.00 0.23 0.00 0.00 176.91 177.73 1pnx h ARG 57 N -0.02 0.75 0.05 0.39 -0.00 -0.73 0.46 114.38 115.29 1pnx h ARG 57 Ca 0.28 -0.05 -0.00 0.00 -0.50 0.00 0.00 59.98 59.71 1pnx h ARG 57 Cb 0.44 -0.17 0.00 0.00 0.00 0.00 0.00 29.97 30.24 1pnx h ARG 57 CO -0.61 0.50 -0.03 0.87 0.00 0.00 0.00 179.97 180.70 1pnx h LYS 58 N 0.77 -0.07 -0.19 0.04 1.57 -0.82 0.30 116.57 118.18 1pnx h LYS 58 Ca 0.53 0.00 0.05 0.00 -1.87 0.00 0.00 60.65 59.37 1pnx h LYS 58 Cb 0.74 0.02 -0.07 0.00 0.08 0.00 0.00 32.23 33.00 1pnx h LYS 58 CO -0.35 0.07 -0.28 0.00 -0.57 0.00 0.00 179.45 178.31 1pnx h ALA 59 N 0.74 -0.25 -0.68 3.86 0.00 0.17 0.27 119.26 123.38 1pnx h ALA 59 Ca -0.01 0.05 0.14 0.00 0.00 0.00 0.00 54.91 55.10 1pnx h ALA 59 Cb 0.17 0.56 -0.11 0.00 0.00 0.00 0.00 17.79 18.41 1pnx h ALA 59 CO 0.01 -0.73 0.09 1.49 0.00 0.00 0.00 179.25 180.11 1pnx h GLU 60 N -0.32 0.19 0.74 0.00 4.81 0.15 -0.83 114.58 119.32 1pnx h GLU 60 Ca 0.12 -0.01 -0.04 0.00 -0.13 0.00 0.00 59.36 59.30 1pnx h GLU 60 Cb 0.50 -0.04 0.01 0.00 0.63 0.00 0.00 28.75 29.85 1pnx h GLU 60 CO -0.37 0.13 -0.36 1.03 -0.73 0.00 0.00 179.01 178.71 1pnx h SER 61 N 0.20 -0.84 -0.89 1.04 0.87 0.12 -1.84 113.55 112.20 1pnx h SER 61 Ca 0.37 0.01 0.17 0.00 -1.23 0.00 0.00 61.79 61.11 1pnx h SER 61 Cb 0.61 0.22 -0.10 0.00 -0.44 0.00 0.00 62.40 62.69 1pnx h SER 61 CO -0.51 -0.56 0.47 -0.07 -0.53 0.00 0.00 176.83 175.62 1pnx h LEU 62 N -1.06 0.55 0.53 2.23 3.38 -0.21 -0.56 115.31 120.17 1pnx h LEU 62 Ca -0.10 0.11 -0.03 0.00 0.09 0.00 0.00 57.88 57.95 1pnx h LEU 62 Cb 0.78 0.02 0.00 0.00 0.09 0.00 0.00 40.66 41.55 1pnx h LEU 62 CO 0.17 0.19 -0.26 0.40 0.09 0.00 0.00 178.44 179.03 1pnx h ILE 63 N 0.61 0.47 0.00 1.22 2.04 -1.00 0.37 117.51 121.22 1pnx h ILE 63 Ca 0.51 0.00 -0.00 0.00 1.00 0.00 0.00 64.86 66.37 1pnx h ILE 63 Cb 0.80 0.47 -0.00 0.00 -0.74 0.00 0.00 36.82 37.35 1pnx h ILE 63 CO -0.40 0.00 -0.02 0.44 0.00 0.00 0.00 178.15 178.17 1pnx h ASP 64 N -0.72 0.00 0.47 1.72 3.32 -0.51 -0.02 116.42 120.69 1pnx h ASP 64 Ca -0.07 0.00 -0.23 0.00 0.02 0.00 0.00 57.03 56.75 1pnx h ASP 64 Cb 0.55 0.00 -0.00 0.00 0.22 0.00 0.00 39.33 40.10 1pnx h ASP 64 CO 0.12 0.02 -1.01 0.11 -1.72 0.00 0.00 179.24 176.76 1pnx h LYS 65 N 0.00 0.32 -0.40 3.56 1.57 -0.77 -2.32 116.57 118.53 1pnx h LYS 65 Ca -0.00 -0.40 -0.02 0.00 -1.87 0.00 0.00 60.65 58.37 1pnx h LYS 65 Cb 0.03 0.12 -0.02 0.00 0.08 0.00 0.00 32.23 32.45 1pnx h LYS 65 CO 0.00 1.10 0.17 0.00 -0.57 0.00 0.00 179.45 180.16 1pnx h ALA 66 N 0.75 1.56 -0.00 3.86 0.00 0.15 0.87 119.26 126.46 1pnx h ALA 66 Ca -0.09 -0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.72 1pnx h ALA 66 Cb 1.67 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 19.29 1pnx h ALA 66 CO 0.17 0.35 -0.03 0.00 0.00 0.00 0.00 179.25 179.74 1pnx n ALA 67 N -2.47 2.47 0.31 0.00 0.00 -0.45 -2.37 120.51 117.99 1pnx n ALA 67 Ca 0.03 -0.14 -0.12 0.00 0.00 0.00 0.00 53.44 53.21 1pnx n ALA 67 Cb 0.13 -1.45 -0.06 0.00 0.00 0.00 0.00 19.45 18.07 1pnx n ALA 67 CO 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 177.50 177.28 1pnx h LYS 68 N 0.03 -0.77 0.00 0.00 1.63 -0.25 -3.39 116.57 113.81 1pnx h LYS 68 Ca 0.00 0.05 0.00 0.00 -0.85 0.00 0.00 60.65 59.85 1pnx h LYS 68 Cb 0.42 0.18 0.00 0.00 -0.60 0.00 0.00 32.23 32.22 1pnx h LYS 68 CO 0.00 -0.52 0.00 0.41 -3.45 0.00 0.00 179.45 175.89 1pnx n GLY 69 N -0.82 -0.01 2.25 5.01 0.00 -1.22 -4.95 105.19 105.45 1pnx n GLY 69 Ca -0.10 -1.80 -0.24 0.00 0.00 0.00 0.00 46.02 43.89 1pnx n GLY 69 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1pnx n SER 70 N -1.61 6.61 0.00 1.61 3.41 -1.26 -4.36 113.62 118.02 1pnx n SER 70 Ca 0.00 -3.22 0.00 0.00 -0.26 0.00 0.00 58.87 55.39 1pnx n SER 70 Cb 0.00 -1.14 0.00 0.00 -0.26 0.00 0.00 64.21 62.81 1pnx n SER 70 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 1pnx n THR 71 N 0.47 0.00 0.20 6.66 -1.04 -1.00 -4.75 114.28 114.82 1pnx n THR 71 Ca 0.43 0.00 -0.10 0.00 -2.04 0.00 0.00 64.05 62.33 1pnx n THR 71 Cb 0.56 -0.31 -0.05 0.00 -1.82 0.00 0.00 70.33 68.70 1pnx n THR 71 CO 0.00 0.00 0.00 -0.07 -0.64 0.00 0.00 175.07 174.36 1pnx h LEU 72 N 0.00 -0.48 -0.47 -4.42 3.38 -1.73 -3.49 115.31 108.10 1pnx h LEU 72 Ca 0.00 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 57.92 1pnx h LEU 72 Cb 0.00 0.13 0.00 0.00 0.09 0.00 0.00 40.66 40.88 1pnx h LEU 72 CO 0.00 -0.05 -0.47 1.41 0.09 0.00 0.00 178.44 179.42 1pnx n HIS 73 N -5.16 -2.20 -4.10 1.13 8.25 -1.25 -4.66 115.22 107.22 1pnx n HIS 73 Ca -0.08 1.18 0.00 0.00 -0.26 0.00 0.00 57.72 58.56 1pnx n HIS 73 Cb 0.26 -1.93 0.00 0.00 1.12 0.00 0.00 29.99 29.44 1pnx n HIS 73 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 1pnx n LYS 74 N -1.44 0.00 0.00 -0.41 4.76 -1.26 -3.19 118.16 116.62 1pnx n LYS 74 Ca 0.00 0.00 0.14 0.00 -2.87 0.00 0.00 58.31 55.58 1pnx n LYS 74 Cb 0.09 0.00 0.64 0.00 -1.84 0.00 0.00 35.03 33.91 1pnx n LYS 74 CO 0.00 0.00 0.00 0.09 -1.37 0.00 0.00 177.40 176.12 1pnx n ASN 75 N 3.47 0.32 -0.25 4.39 3.02 -1.26 -3.21 115.26 121.75 1pnx n ASN 75 Ca 0.00 -0.40 -0.03 0.00 -0.03 0.00 0.00 54.58 54.12 1pnx n ASN 75 Cb 0.00 -0.13 0.08 0.00 -0.61 0.00 0.00 39.78 39.12 1pnx n ASN 75 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1pnx h ALA 76 N 3.51 0.92 -0.13 5.41 0.00 -1.81 0.40 119.26 127.56 1pnx h ALA 76 Ca 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.88 1pnx h ALA 76 Cb 0.35 -0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1pnx h ALA 76 CO 0.00 0.19 0.03 0.00 0.00 0.00 0.00 179.25 179.47 1pnx h ALA 77 N 1.31 0.17 -0.17 0.00 0.00 -1.72 -2.60 119.26 116.25 1pnx h ALA 77 Ca 0.29 -0.14 0.04 0.00 0.00 0.00 0.00 54.91 55.10 1pnx h ALA 77 Cb 0.05 -0.05 -0.04 0.00 0.00 0.00 0.00 17.79 17.75 1pnx h ALA 77 CO -0.12 -0.19 -0.11 0.00 0.00 0.00 0.00 179.25 178.82 1pnx h ALA 78 N 0.82 0.02 -0.34 0.00 0.00 -1.45 -1.51 119.26 116.80 1pnx h ALA 78 Ca 0.04 0.07 0.07 0.00 0.00 0.00 0.00 54.91 55.09 1pnx h ALA 78 Cb 0.27 0.25 -0.07 0.00 0.00 0.00 0.00 17.79 18.24 1pnx h ALA 78 CO 0.00 -0.55 -0.12 0.00 0.00 0.00 0.00 179.25 178.58 1pnx h ARG 79 N -0.11 -0.05 -0.17 0.00 3.08 -0.20 -1.50 114.38 115.43 1pnx h ARG 79 Ca 0.10 0.00 0.05 0.00 0.07 0.00 0.00 59.98 60.20 1pnx h ARG 79 Cb 0.26 0.01 -0.05 0.00 0.08 0.00 0.00 29.97 30.27 1pnx h ARG 79 CO -0.24 -0.03 -0.18 0.00 -1.07 0.00 0.00 179.97 178.46 1pnx h ARG 80 N -0.05 -0.19 0.29 0.04 2.47 -1.03 -0.85 114.38 115.06 1pnx h ARG 80 Ca 0.17 0.01 -0.01 0.00 -1.26 0.00 0.00 59.98 58.89 1pnx h ARG 80 Cb 0.30 0.04 -0.01 0.00 -1.65 0.00 0.00 29.97 28.66 1pnx h ARG 80 CO -0.37 -0.13 -0.19 0.87 0.56 0.00 0.00 179.97 180.70 1pnx h LYS 81 N -0.20 -0.46 0.17 0.04 1.57 -0.84 -1.55 116.57 115.30 1pnx h LYS 81 Ca 0.11 0.03 0.01 0.00 -1.87 0.00 0.00 60.65 58.93 1pnx h LYS 81 Cb 0.37 0.10 -0.02 0.00 0.08 0.00 0.00 32.23 32.76 1pnx h LYS 81 CO -0.29 -0.30 -0.19 0.66 -0.57 0.00 0.00 179.45 178.76 1pnx h SER 82 N -0.47 -0.51 -0.25 0.86 4.64 -1.12 0.25 113.55 116.94 1pnx h SER 82 Ca -0.03 0.05 0.07 0.00 -0.47 0.00 0.00 61.79 61.42 1pnx h SER 82 Cb 0.40 0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 62.66 1pnx h SER 82 CO 0.02 -0.28 0.29 0.03 -0.87 0.00 0.00 176.83 176.02 1pnx h ARG 83 N -0.40 0.00 0.00 4.77 3.08 -1.12 0.12 114.38 120.83 1pnx h ARG 83 Ca 0.01 0.00 -0.00 0.00 0.07 0.00 0.00 59.98 60.06 1pnx h ARG 83 Cb 0.39 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.44 1pnx h ARG 83 CO -0.06 0.00 -0.15 1.25 -1.07 0.00 0.00 179.97 179.94 1pnx h LEU 84 N 0.00 0.00 -1.91 3.04 6.46 -0.13 -2.87 115.31 119.90 1pnx h LEU 84 Ca 0.12 -0.04 0.04 0.00 -0.12 0.00 0.00 57.88 57.88 1pnx h LEU 84 Cb 0.71 0.00 -0.01 0.00 -0.73 0.00 0.00 40.66 40.63 1pnx h LEU 84 CO -0.00 0.59 0.15 0.24 -0.62 0.00 0.00 178.44 178.80 1pnx h MET 85 N -1.00 0.11 0.00 1.25 2.86 -0.40 0.00 114.93 117.76 1pnx h MET 85 Ca -0.00 -0.01 0.00 0.00 -2.06 0.00 0.00 59.70 57.63 1pnx h MET 85 Cb 0.18 -0.03 0.00 0.00 0.06 0.00 0.00 31.60 31.81 1pnx h MET 85 CO -0.00 0.08 0.00 -2.13 1.06 0.00 0.00 176.91 175.91 1pnx n ARG 86 N -4.49 0.00 -0.32 1.72 0.63 0.01 -1.55 116.66 112.66 1pnx n ARG 86 Ca 0.01 0.33 0.16 0.00 -0.92 0.00 0.00 57.85 57.44 1pnx n ARG 86 Cb 0.21 -1.16 0.31 0.00 0.45 0.00 0.00 32.46 32.27 1pnx n ARG 86 CO 0.00 0.00 0.00 1.63 -2.51 0.00 0.00 177.63 176.75 1pnx n LYS 87 N -1.50 -0.07 0.00 -0.14 5.02 -1.08 -1.22 118.16 119.16 1pnx n LYS 87 Ca 0.00 1.37 -0.12 0.00 -2.02 0.00 0.00 58.31 57.54 1pnx n LYS 87 Cb 0.00 -2.22 -0.08 0.00 -0.02 0.00 0.00 35.03 32.71 1pnx n LYS 87 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 1pnx h VAL 88 N 0.00 1.21 -0.68 -0.18 2.07 -1.02 -1.67 116.25 115.99 1pnx h VAL 88 Ca 0.59 -0.64 -0.05 0.00 0.82 0.00 0.00 66.70 67.43 1pnx h VAL 88 Cb 1.28 1.60 -0.03 0.00 -1.52 0.00 0.00 31.29 32.62 1pnx h VAL 88 CO -0.85 0.17 0.24 -0.09 0.02 0.00 0.00 177.57 177.06 1pnx h ARG 89 N -0.22 1.01 0.43 1.57 2.43 -0.11 -1.85 114.38 117.64 1pnx h ARG 89 Ca 0.01 -0.19 -0.02 0.00 -0.81 0.00 0.00 59.98 58.97 1pnx h ARG 89 Cb 0.27 -0.16 0.00 0.00 -0.42 0.00 0.00 29.97 29.66 1pnx h ARG 89 CO 0.00 0.84 -0.20 1.96 -1.51 0.00 0.00 179.97 181.06 1pnx h GLN 90 N 0.98 -0.55 -0.34 0.20 4.20 -1.33 -2.60 115.11 115.66 1pnx h GLN 90 Ca 0.22 0.04 0.10 0.00 0.06 0.00 0.00 58.65 59.07 1pnx h GLN 90 Cb 0.23 0.13 -0.01 0.00 0.30 0.00 0.00 27.48 28.12 1pnx h GLN 90 CO -0.01 -0.24 0.38 -0.07 -0.67 0.00 0.00 178.83 178.21 1pnx h LEU 91 N -0.89 0.00 0.00 1.46 3.38 -1.27 0.99 115.31 118.98 1pnx h LEU 91 Ca -0.06 0.00 0.00 0.00 0.09 0.00 0.00 57.88 57.91 1pnx h LEU 91 Cb 0.56 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.31 1pnx h LEU 91 CO 0.10 0.00 0.00 0.18 0.09 0.00 0.00 178.44 178.81 1pnx n LEU 92 N -3.72 0.00 -4.51 1.67 4.77 -0.70 -4.16 117.00 110.35 1pnx n LEU 92 Ca 0.06 0.29 -0.43 0.00 -0.03 0.00 0.00 56.01 55.90 1pnx n LEU 92 Cb 0.54 -0.29 -0.01 0.00 -2.33 0.00 0.00 43.42 41.33 1pnx n LEU 92 CO 0.27 -0.09 1.53 -1.61 -1.33 0.00 0.00 177.39 176.15 1pnx s GLU 93 N -2.59 3.93 0.00 3.23 0.41 0.34 -0.85 118.70 123.17 1pnx s GLU 93 Ca 0.19 -2.11 0.00 0.00 -0.41 0.00 0.00 54.97 52.64 1pnx s GLU 93 Cb 0.14 -5.22 0.00 0.00 -1.78 0.00 0.00 34.13 27.26 1pnx s GLU 93 CO 0.31 -1.97 0.67 0.00 -0.49 0.00 0.00 175.26 173.78 1pnx n ALA 94 N 7.01 2.42 -0.80 5.21 0.00 -1.26 -4.89 120.51 128.20 1pnx n ALA 94 Ca 0.38 -0.35 0.00 0.00 0.00 0.00 0.00 53.44 53.47 1pnx n ALA 94 Cb 0.46 -0.19 0.00 0.00 0.00 0.00 0.00 19.45 19.71 1pnx n ALA 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pnx n ALA 95 N 0.00 0.00 -1.00 0.00 0.00 -1.25 -4.99 120.51 113.27 1pnx n ALA 95 Ca -0.14 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.30 1pnx n ALA 95 Cb 0.54 -0.19 0.00 0.00 0.00 0.00 0.00 19.45 19.80 1pnx n ALA 95 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1pnx n GLY 96 N -0.87 -3.00 2.01 0.00 0.00 -0.03 -5.02 105.19 98.27 1pnx n GLY 96 Ca 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 46.02 46.07 1pnx n GLY 96 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pnx n ALA 97 N -0.59 -3.12 -1.55 4.61 0.00 -1.26 -4.76 120.51 113.83 1pnx n ALA 97 Ca 0.00 0.31 -0.23 0.00 0.00 0.00 0.00 53.44 53.52 1pnx n ALA 97 Cb 0.00 -0.87 -0.08 0.00 0.00 0.00 0.00 19.45 18.51 1pnx n ALA 97 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 177.50 177.15 1pnx n PRO 98 N -0.00 0.64 0.00 0.00 -0.04 -1.26 -4.86 135.00 129.48 1pnx n PRO 98 Ca 0.02 -0.45 0.00 0.00 -0.04 0.00 0.00 63.50 63.03 1pnx n PRO 98 Cb 0.08 -3.26 0.00 0.00 -0.04 0.00 0.00 33.50 30.28 1pnx n PRO 98 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1pnx n LEU 99 N 16.22 0.00 -0.05 1.53 4.77 -1.26 -3.14 117.00 135.07 1pnx n LEU 99 Ca 0.47 0.16 0.24 0.00 -0.03 0.00 0.00 56.01 56.85 1pnx n LEU 99 Cb 0.42 0.00 0.62 0.00 -2.33 0.00 0.00 43.42 42.13 1pnx n LEU 99 CO 0.67 0.00 1.22 0.40 -1.33 0.00 0.00 177.39 178.35 1pnx h ILE 100 N 0.00 0.20 -3.40 -0.08 2.04 -1.89 -3.43 117.51 110.95 1pnx h ILE 100 Ca 0.00 0.00 -0.01 0.00 1.00 0.00 0.00 64.86 65.85 1pnx h ILE 100 Cb 0.00 0.37 -0.00 0.00 -0.74 0.00 0.00 36.82 36.44 1pnx h ILE 100 CO 0.00 0.00 -0.01 0.61 0.00 0.00 0.00 178.15 178.75 1pnx n GLY 101 N -1.59 -0.21 0.00 5.37 0.00 -1.19 -4.83 105.19 102.74 1pnx n GLY 101 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 1pnx n GLY 101 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1pnx n GLY 102 N -0.25 -0.41 2.47 -0.02 0.00 -1.26 -2.57 105.19 103.14 1pnx n GLY 102 Ca -0.01 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.82 1pnx n GLY 102 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1pnx n GLY 103 N 0.00 2.98 3.09 -0.02 0.00 -1.26 -4.58 105.19 105.39 1pnx n GLY 103 Ca 0.00 -0.88 0.01 0.00 0.00 0.00 0.00 46.02 45.15 1pnx n GLY 103 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1pnx s LEU 104 N 0.08 -1.38 -0.64 0.99 1.43 -1.06 -4.92 118.68 113.18 1pnx s LEU 104 Ca 0.43 0.20 -0.26 0.00 -1.03 0.00 0.00 54.13 53.47 1pnx s LEU 104 Cb 0.14 1.83 -0.03 0.00 0.03 0.00 0.00 46.19 48.15 1pnx s LEU 104 CO -0.03 -0.30 1.96 -0.55 0.23 0.00 0.00 176.35 177.66 1pnx s SER 105 N 2.76 5.10 0.00 2.29 0.15 -1.26 -4.80 113.70 117.94 1pnx s SER 105 Ca 0.12 0.29 0.20 0.00 0.70 0.00 0.00 55.95 57.26 1pnx s SER 105 Cb -0.12 -2.53 1.20 0.00 -1.71 0.00 0.00 66.02 62.86 1pnx s SER 105 CO -0.25 -2.54 1.59 0.00 1.20 0.00 0.00 173.24 173.23