#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pnx s ILE 4 N 0.00 4.90 -0.35 -0.18 1.01 0.23 -4.48 121.20 122.33 1pnx s ILE 4 Ca 0.00 -1.16 -0.26 0.00 0.00 0.00 0.00 60.65 59.22 1pnx s ILE 4 Cb 0.00 -3.94 0.01 0.00 0.01 0.00 0.00 42.46 38.54 1pnx s ILE 4 CO 0.00 -0.55 0.94 -0.60 0.00 0.00 0.00 174.94 174.74 1pnx s ARG 5 N 1.57 3.92 -0.07 2.79 3.52 -1.20 -1.84 118.95 127.64 1pnx s ARG 5 Ca 0.04 0.70 -0.02 0.00 -0.13 0.00 0.00 55.73 56.32 1pnx s ARG 5 Cb -0.24 -3.78 -0.04 0.00 -1.56 0.00 0.00 34.95 29.34 1pnx s ARG 5 CO 0.05 -0.90 0.04 0.42 -0.81 0.00 0.00 175.30 174.11 1pnx s ILE 6 N 3.45 4.61 -0.17 4.11 1.01 -1.25 -1.03 121.20 131.94 1pnx s ILE 6 Ca 0.39 -0.22 -0.02 0.00 0.00 0.00 0.00 60.65 60.80 1pnx s ILE 6 Cb -0.12 -3.00 0.05 0.00 0.01 0.00 0.00 42.46 39.40 1pnx s ILE 6 CO 0.17 0.54 0.01 -0.75 0.00 0.00 0.00 174.94 174.91 1pnx s LYS 7 N -1.14 0.83 -0.17 2.79 2.20 -0.42 -4.26 119.74 119.59 1pnx s LYS 7 Ca 0.16 -0.36 -0.06 0.00 -0.36 0.00 0.00 55.97 55.36 1pnx s LYS 7 Cb -0.12 -1.89 -0.03 0.00 -1.51 0.00 0.00 37.83 34.28 1pnx s LYS 7 CO 0.06 -0.53 0.02 -0.51 -0.36 0.00 0.00 175.35 174.02 1pnx s LEU 8 N 1.82 3.57 -0.03 5.43 1.43 0.25 -2.68 118.68 128.48 1pnx s LEU 8 Ca 0.00 -0.00 0.04 0.00 -1.03 0.00 0.00 54.13 53.14 1pnx s LEU 8 Cb -0.16 -1.88 -0.00 0.00 0.03 0.00 0.00 46.19 44.18 1pnx s LEU 8 CO -0.07 0.18 -0.13 0.00 0.23 0.00 0.00 176.35 176.56 1pnx s ARG 9 N 0.29 1.28 0.21 1.70 1.70 -1.22 0.61 118.95 123.52 1pnx s ARG 9 Ca 0.00 -0.47 -0.17 0.00 -0.47 0.00 0.00 55.73 54.63 1pnx s ARG 9 Cb -0.13 -1.17 0.02 0.00 -0.57 0.00 0.00 34.95 33.10 1pnx s ARG 9 CO 0.01 0.22 0.52 0.20 -1.08 0.00 0.00 175.30 175.18 1pnx s GLY 10 N -0.03 0.02 -0.03 3.88 0.00 -0.76 -3.13 107.32 107.27 1pnx s GLY 10 Ca -0.00 -0.35 0.04 0.00 0.00 0.00 0.00 44.72 44.40 1pnx s GLY 10 CO 0.01 -0.32 0.72 0.74 0.00 0.00 0.00 173.10 174.24 1pnx h PHE 11 N 2.20 0.22 -3.46 1.90 0.05 -1.83 -0.32 116.94 115.70 1pnx h PHE 11 Ca -0.28 -0.16 -0.60 0.00 3.82 0.00 0.00 57.97 60.75 1pnx h PHE 11 Cb 1.26 -0.01 -0.11 0.00 2.00 0.00 0.00 35.95 39.09 1pnx h PHE 11 CO 0.37 1.26 -0.12 0.34 -0.18 0.00 0.00 178.31 179.98 1pnx s ASP 12 N -6.58 6.52 0.00 2.17 -1.08 -1.26 -4.78 116.67 111.65 1pnx s ASP 12 Ca -0.09 0.61 0.04 0.00 -0.52 0.00 0.00 52.55 52.60 1pnx s ASP 12 Cb 0.08 -2.27 0.25 0.00 -1.46 0.00 0.00 42.92 39.52 1pnx s ASP 12 CO 0.82 -0.12 0.87 0.00 0.52 0.00 0.00 175.17 177.26 1pnx n HIS 13 N 4.57 0.00 -0.03 -5.34 1.44 -1.26 -2.61 115.22 111.99 1pnx n HIS 13 Ca -0.06 0.00 -0.04 0.00 -2.01 0.00 0.00 57.72 55.61 1pnx n HIS 13 Cb 0.51 0.00 -0.03 0.00 0.12 0.00 0.00 29.99 30.59 1pnx n HIS 13 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 1pnx n LYS 14 N -0.59 0.87 0.00 -1.40 5.02 -1.26 -3.89 118.16 116.90 1pnx n LYS 14 Ca 0.03 0.03 0.03 0.00 -2.02 0.00 0.00 58.31 56.38 1pnx n LYS 14 Cb 0.01 -1.12 0.16 0.00 -0.02 0.00 0.00 35.03 34.06 1pnx n LYS 14 CO 0.00 0.00 0.00 -2.37 -0.52 0.00 0.00 177.40 174.51 1pnx n THR 15 N -2.56 1.02 -0.05 -0.18 5.66 -1.07 -0.46 114.28 116.63 1pnx n THR 15 Ca -0.10 0.26 -0.10 0.00 -3.05 0.00 0.00 64.05 61.06 1pnx n THR 15 Cb 0.62 -1.14 -0.03 0.00 -1.55 0.00 0.00 70.33 68.23 1pnx n THR 15 CO 0.00 0.00 0.00 0.18 -3.05 0.00 0.00 175.07 172.20 1pnx n LEU 16 N -1.33 1.43 0.03 1.09 4.77 -1.20 -3.37 117.00 118.43 1pnx n LEU 16 Ca 0.03 0.23 0.22 0.00 -0.03 0.00 0.00 56.01 56.46 1pnx n LEU 16 Cb 0.06 -0.54 0.72 0.00 -2.33 0.00 0.00 43.42 41.33 1pnx n LEU 16 CO 0.05 -0.17 1.20 0.44 -1.33 0.00 0.00 177.39 177.58 1pnx h ASP 17 N -0.59 0.00 0.04 -1.43 3.32 -1.63 1.03 116.42 117.16 1pnx h ASP 17 Ca -0.16 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 56.89 1pnx h ASP 17 Cb 0.88 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.43 1pnx h ASP 17 CO -0.09 0.00 -0.02 0.00 -1.72 0.00 0.00 179.24 177.41 1pnx h ALA 18 N 1.44 -0.06 -1.94 3.45 0.00 -0.99 -3.09 119.26 118.06 1pnx h ALA 18 Ca 0.25 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.15 1pnx h ALA 18 Cb 1.29 0.02 0.00 0.00 0.00 0.00 0.00 17.79 19.10 1pnx h ALA 18 CO -0.00 -0.06 0.00 0.45 0.00 0.00 0.00 179.25 179.64 1pnx n SER 19 N -4.04 0.00 0.27 0.00 2.88 0.17 -1.70 113.62 111.20 1pnx n SER 19 Ca -0.01 0.68 0.14 0.00 -1.33 0.00 0.00 58.87 58.35 1pnx n SER 19 Cb 0.02 -0.18 0.64 0.00 -0.75 0.00 0.00 64.21 63.95 1pnx n SER 19 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1pnx h ALA 20 N -1.77 1.65 0.00 -1.46 0.00 0.76 0.34 119.26 118.78 1pnx h ALA 20 Ca 0.00 -0.00 -0.19 0.00 0.00 0.00 0.00 54.91 54.72 1pnx h ALA 20 Cb 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 17.79 17.77 1pnx h ALA 20 CO 0.00 -0.57 -0.91 0.37 0.00 0.00 0.00 179.25 178.14 1pnx h GLN 21 N 0.00 0.00 0.00 0.00 4.15 -1.26 -3.08 115.11 114.92 1pnx h GLN 21 Ca 0.05 0.00 -0.00 0.00 0.77 0.00 0.00 58.65 59.47 1pnx h GLN 21 Cb 1.08 0.00 0.00 0.00 0.21 0.00 0.00 27.48 28.77 1pnx h GLN 21 CO -0.00 0.91 -0.00 0.87 -1.93 0.00 0.00 178.83 178.68 1pnx h LYS 22 N 0.00 -0.00 -0.32 1.69 1.57 0.58 -2.05 116.57 118.04 1pnx h LYS 22 Ca -0.01 0.00 0.09 0.00 -1.87 0.00 0.00 60.65 58.86 1pnx h LYS 22 Cb 1.69 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.99 1pnx h LYS 22 CO 0.12 0.13 0.40 0.82 -0.57 0.00 0.00 179.45 180.35 1pnx h ILE 23 N -0.14 0.33 0.00 1.86 5.03 -1.54 -0.06 117.51 122.99 1pnx h ILE 23 Ca -0.00 0.00 -0.06 0.00 -0.12 0.00 0.00 64.86 64.68 1pnx h ILE 23 Cb 0.14 0.67 -0.01 0.00 -3.03 0.00 0.00 36.82 34.59 1pnx h ILE 23 CO 0.00 0.00 -0.32 0.58 -0.68 0.00 0.00 178.15 177.73 1pnx h VAL 24 N 0.00 1.52 -0.40 1.67 2.07 -1.29 -3.24 116.25 116.57 1pnx h VAL 24 Ca 0.15 -2.26 -0.07 0.00 0.82 0.00 0.00 66.70 65.34 1pnx h VAL 24 Cb 0.94 2.99 -0.02 0.00 -1.52 0.00 0.00 31.29 33.69 1pnx h VAL 24 CO -0.00 0.51 -0.03 -0.33 0.02 0.00 0.00 177.57 177.74 1pnx h GLU 25 N -1.00 0.66 0.00 1.57 5.08 -0.95 -2.65 114.58 117.29 1pnx h GLU 25 Ca -0.09 -0.17 0.00 0.00 -1.00 0.00 0.00 59.36 58.10 1pnx h GLU 25 Cb 1.05 -0.08 0.00 0.00 0.50 0.00 0.00 28.75 30.22 1pnx h GLU 25 CO -0.05 0.70 0.00 0.00 -1.00 0.00 0.00 179.01 178.66 1pnx n ALA 26 N -2.48 -0.14 0.06 3.43 0.00 -0.09 -3.25 120.51 118.06 1pnx n ALA 26 Ca 0.02 0.00 0.03 0.00 0.00 0.00 0.00 53.44 53.49 1pnx n ALA 26 Cb 0.29 0.00 0.16 0.00 0.00 0.00 0.00 19.45 19.91 1pnx n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1pnx n ALA 27 N -0.95 0.73 0.64 0.00 0.00 -1.22 -2.26 120.51 117.45 1pnx n ALA 27 Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.50 1pnx n ALA 27 Cb 0.00 -0.81 0.00 0.00 0.00 0.00 0.00 19.45 18.64 1pnx n ALA 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 1pnx n ARG 28 N -1.65 0.64 -1.92 0.00 1.74 -1.00 -2.31 116.66 112.16 1pnx n ARG 28 Ca -0.00 0.00 -0.01 0.00 -0.77 0.00 0.00 57.85 57.07 1pnx n ARG 28 Cb 0.17 -1.30 0.03 0.00 -1.02 0.00 0.00 32.46 30.34 1pnx n ARG 28 CO 0.00 0.00 0.00 0.54 -1.52 0.00 0.00 177.63 176.65 1pnx n ARG 29 N 0.24 0.68 0.00 5.56 1.74 -0.96 -4.89 116.66 119.03 1pnx n ARG 29 Ca 0.00 -1.97 0.00 0.00 -0.77 0.00 0.00 57.85 55.11 1pnx n ARG 29 Cb 0.18 -0.18 0.00 0.00 -1.02 0.00 0.00 32.46 31.44 1pnx n ARG 29 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 1pnx n SER 30 N -0.29 0.00 0.00 0.55 3.41 -0.98 -4.90 113.62 111.42 1pnx n SER 30 Ca -0.07 -0.28 0.00 0.00 -0.26 0.00 0.00 58.87 58.26 1pnx n SER 30 Cb 0.90 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.85 1pnx n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1pnx n GLY 31 N 0.00 4.01 0.00 5.00 0.00 -1.13 -3.53 105.19 109.54 1pnx n GLY 31 Ca 0.00 -0.61 0.00 0.00 0.00 0.00 0.00 46.02 45.41 1pnx n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pnx n ALA 32 N -3.00 0.00 -0.77 4.61 0.00 -1.13 -4.95 120.51 115.27 1pnx n ALA 32 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 1pnx n ALA 32 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 19.45 19.48 1pnx n ALA 32 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 1pnx n GLN 33 N 0.00 1.44 -1.46 0.00 7.27 -1.26 -4.77 117.38 118.60 1pnx n GLN 33 Ca 0.00 -1.41 0.00 0.00 0.07 0.00 0.00 57.00 55.66 1pnx n GLN 33 Cb 0.00 -0.91 0.00 0.00 2.41 0.00 0.00 30.24 31.74 1pnx n GLN 33 CO 0.00 0.00 0.00 0.28 0.07 0.00 0.00 177.06 177.41 1pnx n VAL 34 N -0.51 -4.53 1.00 1.69 0.31 -1.26 -4.62 118.33 110.41 1pnx n VAL 34 Ca 0.04 2.04 0.01 0.00 -0.01 0.00 0.00 64.34 66.42 1pnx n VAL 34 Cb 0.46 -2.89 0.04 0.00 -0.91 0.00 0.00 33.84 30.55 1pnx n VAL 34 CO 0.00 0.00 0.00 -1.20 -1.32 0.00 0.00 176.83 174.31 1pnx n SER 35 N -1.21 1.28 -1.16 4.52 7.64 -0.59 -4.99 113.62 119.11 1pnx n SER 35 Ca 0.00 -2.08 0.00 0.00 1.01 0.00 0.00 58.87 57.80 1pnx n SER 35 Cb 0.08 -0.42 0.00 0.00 -1.01 0.00 0.00 64.21 62.86 1pnx n SER 35 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1pnx n GLY 36 N 0.19 -3.84 3.55 0.23 0.00 -1.25 -4.51 105.19 99.56 1pnx n GLY 36 Ca 0.03 -0.94 -0.35 0.00 0.00 0.00 0.00 46.02 44.76 1pnx n GLY 36 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1pnx s PRO 37 N -4.89 2.60 0.04 1.61 0.04 -1.26 -3.80 135.00 129.34 1pnx s PRO 37 Ca 0.00 0.31 -0.30 0.00 0.04 0.00 0.00 61.00 61.05 1pnx s PRO 37 Cb 0.00 -4.61 -0.05 0.00 0.04 0.00 0.00 34.50 29.88 1pnx s PRO 37 CO 0.00 -2.95 1.11 0.96 0.04 0.00 0.00 177.00 176.16 1pnx s ILE 38 N 9.41 4.38 0.00 0.56 -4.36 -1.26 -4.82 121.20 125.11 1pnx s ILE 38 Ca 0.68 1.71 0.00 0.00 -0.26 0.00 0.00 60.65 62.78 1pnx s ILE 38 Cb -0.11 -4.10 0.00 0.00 1.25 0.00 0.00 42.46 39.51 1pnx s ILE 38 CO 0.14 0.13 0.00 -0.81 0.24 0.00 0.00 174.94 174.64 1pnx n PRO 39 N 3.91 0.00 0.00 0.37 -0.04 -1.26 -1.71 135.00 136.26 1pnx n PRO 39 Ca 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 1pnx n PRO 39 Cb 0.48 -0.13 0.00 0.00 -0.04 0.00 0.00 33.50 33.81 1pnx n PRO 39 CO 0.00 0.00 0.00 1.28 -0.04 0.00 0.00 175.50 176.74 1pnx n LEU 40 N 0.00 0.00 -4.36 1.53 4.77 -1.26 -3.15 117.00 114.53 1pnx n LEU 40 Ca 0.00 0.00 -0.40 0.00 -0.03 0.00 0.00 56.01 55.58 1pnx n LEU 40 Cb 0.00 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.10 1pnx n LEU 40 CO 0.00 0.00 -0.26 -0.81 -1.33 0.00 0.00 177.39 174.99 1pnx n PRO 41 N 2.54 0.25 -3.84 3.23 -0.04 -1.26 -4.26 135.00 131.62 1pnx n PRO 41 Ca 0.00 0.10 -0.37 0.00 -0.04 0.00 0.00 63.50 63.19 1pnx n PRO 41 Cb 0.00 -1.28 -0.06 0.00 -0.04 0.00 0.00 33.50 32.12 1pnx n PRO 41 CO 0.00 0.00 0.00 0.99 -0.04 0.00 0.00 175.50 176.45 1pnx s THR 42 N -1.73 5.45 -0.31 0.52 2.01 -1.26 -4.48 115.64 115.83 1pnx s THR 42 Ca 0.62 0.28 -0.09 0.00 0.31 0.00 0.00 61.69 62.81 1pnx s THR 42 Cb -0.54 -3.44 0.00 0.00 0.01 0.00 0.00 72.50 68.53 1pnx s THR 42 CO 0.61 0.61 0.13 -0.13 -0.69 0.00 0.00 174.62 175.14 1pnx s ARG 43 N -1.05 3.15 -0.10 4.92 0.52 -0.77 -4.93 118.95 120.69 1pnx s ARG 43 Ca 0.16 -0.83 -0.11 0.00 -0.52 0.00 0.00 55.73 54.43 1pnx s ARG 43 Cb -0.13 -3.50 -0.05 0.00 0.52 0.00 0.00 34.95 31.80 1pnx s ARG 43 CO 0.05 -0.47 0.24 0.08 0.02 0.00 0.00 175.30 175.22 1pnx s VAL 44 N 1.55 5.34 -0.24 3.52 1.01 -1.26 -1.56 120.40 128.75 1pnx s VAL 44 Ca 0.03 0.44 -0.05 0.00 0.00 0.00 0.00 61.98 62.40 1pnx s VAL 44 Cb -0.17 -3.53 -0.01 0.00 0.00 0.00 0.00 36.38 32.67 1pnx s VAL 44 CO 0.05 0.55 0.00 -0.13 0.00 0.00 0.00 175.10 175.57 1pnx s ARG 45 N -0.63 3.32 -0.07 2.72 1.81 -1.23 -4.93 118.95 119.94 1pnx s ARG 45 Ca 0.17 -0.68 -0.06 0.00 -1.72 0.00 0.00 55.73 53.43 1pnx s ARG 45 Cb -0.13 -3.14 -0.04 0.00 -0.45 0.00 0.00 34.95 31.19 1pnx s ARG 45 CO 0.06 -0.27 0.19 1.03 -0.68 0.00 0.00 175.30 175.63 1pnx s ARG 46 N 1.49 3.49 -0.30 3.54 1.81 -1.26 -0.44 118.95 127.29 1pnx s ARG 46 Ca 0.05 -0.13 -0.00 0.00 -1.72 0.00 0.00 55.73 53.92 1pnx s ARG 46 Cb -0.15 -3.15 0.09 0.00 -0.45 0.00 0.00 34.95 31.29 1pnx s ARG 46 CO -0.01 0.73 0.07 -0.06 -0.68 0.00 0.00 175.30 175.35 1pnx s PHE 47 N -1.14 1.93 -0.33 -0.53 0.40 0.25 -4.98 117.98 113.57 1pnx s PHE 47 Ca 0.20 -1.80 -0.16 0.00 -0.60 0.00 0.00 56.93 54.58 1pnx s PHE 47 Cb -0.13 -1.77 -0.02 0.00 0.51 0.00 0.00 43.02 41.62 1pnx s PHE 47 CO 0.10 -0.85 0.39 0.99 0.70 0.00 0.00 175.22 176.55 1pnx s THR 48 N 1.54 5.14 0.05 0.64 2.01 -1.26 -2.10 115.64 121.66 1pnx s THR 48 Ca 0.08 0.19 0.08 0.00 0.31 0.00 0.00 61.69 62.35 1pnx s THR 48 Cb -0.18 -3.82 -0.03 0.00 0.01 0.00 0.00 72.50 68.48 1pnx s THR 48 CO -0.20 -0.07 -0.23 -0.69 -0.69 0.00 0.00 174.62 172.74 1pnx s VAL 49 N 2.09 1.89 0.20 3.82 1.01 -1.20 -5.04 120.40 123.16 1pnx s VAL 49 Ca 0.13 -1.29 -0.31 0.00 0.00 0.00 0.00 61.98 60.52 1pnx s VAL 49 Cb -0.16 -1.63 -0.09 0.00 0.00 0.00 0.00 36.38 34.50 1pnx s VAL 49 CO 0.12 0.28 1.42 -0.63 0.00 0.00 0.00 175.10 176.28 1pnx s ILE 50 N -0.80 2.91 0.08 2.22 1.01 -1.26 -3.24 121.20 122.11 1pnx s ILE 50 Ca 0.09 0.72 -0.34 0.00 0.00 0.00 0.00 60.65 61.12 1pnx s ILE 50 Cb -0.09 -3.46 -0.18 0.00 0.01 0.00 0.00 42.46 38.74 1pnx s ILE 50 CO 0.02 0.09 1.60 0.03 0.00 0.00 0.00 174.94 176.68 1pnx h ARG 51 N 5.76 -0.94 -6.39 2.79 3.08 -1.77 -3.43 114.38 113.48 1pnx h ARG 51 Ca -0.44 0.06 -0.50 0.00 0.07 0.00 0.00 59.98 59.17 1pnx h ARG 51 Cb 1.21 0.21 0.00 0.00 0.08 0.00 0.00 29.97 31.48 1pnx h ARG 51 CO 0.82 -0.63 -0.21 0.20 -1.07 0.00 0.00 179.97 179.08 1pnx s GLY 52 N -2.10 1.96 0.15 0.04 0.00 -1.26 -4.99 107.32 101.12 1pnx s GLY 52 Ca -0.18 -1.84 -0.02 0.00 0.00 0.00 0.00 44.72 42.68 1pnx s GLY 52 CO 0.62 -1.71 0.20 -1.55 0.00 0.00 0.00 173.10 170.66 1pnx n PRO 53 N -1.97 -0.14 -0.77 2.90 -0.04 -1.26 -4.82 135.00 128.90 1pnx n PRO 53 Ca 0.09 -0.33 0.00 0.00 -0.04 0.00 0.00 63.50 63.22 1pnx n PRO 53 Cb 0.62 -0.20 0.00 0.00 -0.04 0.00 0.00 33.50 33.87 1pnx n PRO 53 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 1pnx n PHE 54 N -2.23 0.00 -2.41 0.54 7.35 -1.26 -4.76 117.46 114.69 1pnx n PHE 54 Ca 0.03 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.72 1pnx n PHE 54 Cb 0.09 -0.38 0.00 0.00 0.35 0.00 0.00 39.48 39.54 1pnx n PHE 54 CO 0.00 0.00 0.00 0.36 -0.76 0.00 0.00 176.76 176.36 1pnx n LYS 55 N 1.66 0.00 -2.95 -4.13 2.85 -1.26 -4.95 118.16 109.38 1pnx n LYS 55 Ca 0.00 0.00 -0.13 0.00 -1.05 0.00 0.00 58.31 57.13 1pnx n LYS 55 Cb 0.00 0.00 0.04 0.00 -0.65 0.00 0.00 35.03 34.42 1pnx n LYS 55 CO 0.00 0.00 0.00 0.72 -0.05 0.00 0.00 177.40 178.07 1pnx n HIS 56 N 0.00 -1.39 -0.30 5.58 8.25 -1.26 -4.80 115.22 121.30 1pnx n HIS 56 Ca 0.00 0.46 0.26 0.00 -0.26 0.00 0.00 57.72 58.18 1pnx n HIS 56 Cb 0.00 -3.07 0.39 0.00 1.12 0.00 0.00 29.99 28.43 1pnx n HIS 56 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 1pnx n LYS 57 N -2.78 0.00 -1.08 -0.41 2.85 -1.26 -0.70 118.16 114.78 1pnx n LYS 57 Ca -0.02 0.64 -0.17 0.00 -1.05 0.00 0.00 58.31 57.72 1pnx n LYS 57 Cb 0.54 -1.54 0.19 0.00 -0.65 0.00 0.00 35.03 33.57 1pnx n LYS 57 CO 0.00 0.00 0.00 -0.25 -0.05 0.00 0.00 177.40 177.10 1pnx n ASP 58 N -2.86 3.32 0.00 -5.58 8.00 -1.26 -4.66 116.55 113.51 1pnx n ASP 58 Ca 0.21 -3.67 0.00 0.00 0.71 0.00 0.00 54.79 52.05 1pnx n ASP 58 Cb 1.10 -0.77 0.00 0.00 -0.02 0.00 0.00 41.12 41.43 1pnx n ASP 58 CO 0.00 0.00 0.00 -1.20 -0.39 0.00 0.00 177.20 175.61 1pnx n SER 59 N -1.12 0.00 0.00 -2.24 7.64 0.13 -5.01 113.62 113.01 1pnx n SER 59 Ca 0.50 0.27 0.00 0.00 1.01 0.00 0.00 58.87 60.65 1pnx n SER 59 Cb 1.45 -0.22 0.00 0.00 -1.01 0.00 0.00 64.21 64.44 1pnx n SER 59 CO 0.00 0.00 0.00 0.54 -3.01 0.00 0.00 175.04 172.57 1pnx n ARG 60 N -1.15 0.00 -0.15 1.43 3.00 -1.20 -4.65 116.66 113.95 1pnx n ARG 60 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.85 57.84 1pnx n ARG 60 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32.46 32.46 1pnx n ARG 60 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 1pnx n GLU 61 N 12.37 0.00 -3.63 5.56 2.13 -1.22 -2.64 120.64 133.20 1pnx n GLU 61 Ca 0.00 0.15 -0.38 0.00 0.66 0.00 0.00 57.16 57.59 1pnx n GLU 61 Cb 0.00 0.00 -0.06 0.00 0.27 0.00 0.00 31.44 31.65 1pnx n GLU 61 CO 0.00 0.00 0.00 -1.01 -0.41 0.00 0.00 177.13 175.71 1pnx s HIS 62 N -0.10 3.68 -0.07 4.31 3.76 -1.26 -3.23 115.29 122.38 1pnx s HIS 62 Ca 0.00 0.83 0.02 0.00 -0.15 0.00 0.00 55.06 55.76 1pnx s HIS 62 Cb 0.00 -2.17 0.02 0.00 1.11 0.00 0.00 32.58 31.53 1pnx s HIS 62 CO 0.00 0.67 -0.11 -0.06 -0.85 0.00 0.00 174.74 174.39 1pnx s PHE 63 N -1.03 1.41 0.05 1.40 2.99 -0.89 -5.00 117.98 116.91 1pnx s PHE 63 Ca 0.21 -0.55 0.06 0.00 0.00 0.00 0.00 56.93 56.65 1pnx s PHE 63 Cb -0.15 -1.07 -0.02 0.00 0.00 0.00 0.00 43.02 41.78 1pnx s PHE 63 CO 0.10 -0.31 -0.17 -1.83 -0.00 0.00 0.00 175.22 173.02 1pnx s GLU 64 N 0.84 1.07 -0.73 0.44 4.04 -1.25 0.86 118.70 123.96 1pnx s GLU 64 Ca -0.11 -0.86 0.04 0.00 0.04 0.00 0.00 54.97 54.08 1pnx s GLU 64 Cb -0.15 -1.13 0.18 0.00 0.02 0.00 0.00 34.13 33.06 1pnx s GLU 64 CO 0.02 0.28 0.56 -0.11 -1.84 0.00 0.00 175.26 174.17 1pnx n LEU 65 N 1.76 3.27 -4.69 1.83 0.00 0.42 -4.91 117.00 114.68 1pnx n LEU 65 Ca -0.18 -5.23 -0.42 0.00 0.00 0.00 0.00 56.01 50.17 1pnx n LEU 65 Cb 0.54 -0.79 -0.03 0.00 0.00 0.00 0.00 43.42 43.14 1pnx n LEU 65 CO 0.23 1.77 1.00 0.00 0.00 0.00 0.00 177.39 180.39 1pnx s ARG 66 N -1.59 4.34 -0.21 1.96 1.70 -1.26 -3.46 118.95 120.42 1pnx s ARG 66 Ca 0.27 1.80 -0.08 0.00 -0.47 0.00 0.00 55.73 57.25 1pnx s ARG 66 Cb -0.02 -3.52 -0.04 0.00 -0.57 0.00 0.00 34.95 30.80 1pnx s ARG 66 CO -0.15 -0.46 0.09 0.99 -1.08 0.00 0.00 175.30 174.69 1pnx s THR 67 N 2.05 4.84 0.17 4.99 2.01 -0.60 -4.66 115.64 124.43 1pnx s THR 67 Ca 0.59 -0.01 0.05 0.00 0.31 0.00 0.00 61.69 62.63 1pnx s THR 67 Cb -0.28 -3.22 -0.04 0.00 0.01 0.00 0.00 72.50 68.97 1pnx s THR 67 CO 0.25 0.40 0.17 -1.00 -0.69 0.00 0.00 174.62 173.75 1pnx s HIS 68 N 0.85 3.21 0.10 4.92 0.09 -0.13 -1.85 115.29 122.49 1pnx s HIS 68 Ca 0.05 -0.00 0.04 0.00 -0.00 0.00 0.00 55.06 55.15 1pnx s HIS 68 Cb -0.13 -1.53 -0.04 0.00 -0.00 0.00 0.00 32.58 30.88 1pnx s HIS 68 CO 0.03 0.52 -0.12 -0.80 -0.00 0.00 0.00 174.74 174.37 1pnx s ASN 69 N -3.21 1.63 0.05 1.40 0.01 -1.26 -1.82 114.94 111.74 1pnx s ASN 69 Ca 0.32 -0.79 -0.07 0.00 -0.71 0.00 0.00 52.86 51.61 1pnx s ASN 69 Cb -0.10 -0.02 -0.01 0.00 0.41 0.00 0.00 41.25 41.53 1pnx s ASN 69 CO 0.25 -0.21 0.12 -0.13 -1.51 0.00 0.00 177.10 175.62 1pnx s ARG 70 N -2.65 0.65 0.02 -0.60 1.81 0.20 -4.19 118.95 114.19 1pnx s ARG 70 Ca 0.06 -0.78 0.00 0.00 -1.72 0.00 0.00 55.73 53.29 1pnx s ARG 70 Cb -0.04 0.26 0.00 0.00 -0.45 0.00 0.00 34.95 34.71 1pnx s ARG 70 CO 0.01 -0.17 0.00 -0.11 -0.68 0.00 0.00 175.30 174.35 1pnx n LEU 71 N 0.61 0.12 0.00 2.53 -0.00 -0.70 -0.58 117.00 118.97 1pnx n LEU 71 Ca -0.18 0.02 0.00 0.00 -0.00 0.00 0.00 56.01 55.85 1pnx n LEU 71 Cb 0.59 -0.03 0.00 0.00 -0.00 0.00 0.00 43.42 43.98 1pnx n LEU 71 CO 0.23 -0.53 0.00 0.52 -0.00 0.00 0.00 177.39 177.61 1pnx n VAL 72 N -2.62 0.00 -1.29 1.96 0.31 -1.25 -3.87 118.33 111.56 1pnx n VAL 72 Ca 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 64.34 64.33 1pnx n VAL 72 Cb 0.00 0.00 -0.00 0.00 -0.91 0.00 0.00 33.84 32.93 1pnx n VAL 72 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1pnx n ASP 73 N 4.63 -3.03 -4.12 4.52 9.92 -1.26 -2.96 116.55 124.26 1pnx n ASP 73 Ca 0.00 0.30 -0.35 0.00 -0.53 0.00 0.00 54.79 54.21 1pnx n ASP 73 Cb 0.00 -1.70 -0.13 0.00 -0.64 0.00 0.00 41.12 38.65 1pnx n ASP 73 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 1pnx s ILE 74 N -0.10 3.06 0.50 0.53 1.01 -0.76 -1.55 121.20 123.89 1pnx s ILE 74 Ca -0.01 -1.94 -0.05 0.00 0.00 0.00 0.00 60.65 58.66 1pnx s ILE 74 Cb 0.00 -3.04 -0.03 0.00 0.01 0.00 0.00 42.46 39.40 1pnx s ILE 74 CO 0.02 -0.53 0.80 -0.63 0.00 0.00 0.00 174.94 174.59 1pnx s ILE 75 N 1.13 4.66 -0.56 2.92 1.01 -1.26 0.74 121.20 129.84 1pnx s ILE 75 Ca 0.05 0.13 -0.01 0.00 0.00 0.00 0.00 60.65 60.82 1pnx s ILE 75 Cb -0.21 -3.78 -0.01 0.00 0.01 0.00 0.00 42.46 38.46 1pnx s ILE 75 CO -0.04 -0.76 0.51 0.59 0.00 0.00 0.00 174.94 175.24 1pnx n ASN 76 N -2.30 -5.62 -4.71 3.58 3.02 -1.26 -2.86 115.26 105.11 1pnx n ASN 76 Ca 0.01 -0.18 -0.42 0.00 -0.03 0.00 0.00 54.58 53.96 1pnx n ASN 76 Cb 0.56 -3.80 -0.03 0.00 -0.61 0.00 0.00 39.78 35.90 1pnx n ASN 76 CO 0.00 0.00 0.00 -2.16 -2.62 0.00 0.00 177.26 172.48 1pnx s PRO 77 N -3.30 4.41 -0.40 3.52 0.04 -1.26 -2.84 135.00 135.17 1pnx s PRO 77 Ca 0.10 1.81 0.02 0.00 0.04 0.00 0.00 61.00 62.97 1pnx s PRO 77 Cb -0.01 -3.34 0.15 0.00 0.04 0.00 0.00 34.50 31.34 1pnx s PRO 77 CO 0.50 -0.29 0.29 -0.80 0.04 0.00 0.00 177.00 176.73 1pnx s ASN 78 N 1.09 2.43 0.00 6.66 0.01 -1.24 -4.97 114.94 118.91 1pnx s ASN 78 Ca 0.60 -2.71 0.00 0.00 -0.71 0.00 0.00 52.86 50.04 1pnx s ASN 78 Cb -0.30 -0.54 0.00 0.00 0.41 0.00 0.00 41.25 40.82 1pnx s ASN 78 CO 0.29 -0.23 0.00 0.54 -1.51 0.00 0.00 177.10 176.19 1pnx n ARG 79 N 3.36 0.00 0.27 -0.60 5.12 -1.26 -0.93 116.66 122.61 1pnx n ARG 79 Ca 0.20 0.00 0.12 0.00 -1.93 0.00 0.00 57.85 56.24 1pnx n ARG 79 Cb 0.42 0.00 0.79 0.00 -1.16 0.00 0.00 32.46 32.50 1pnx n ARG 79 CO 0.00 0.00 0.00 -0.22 -1.93 0.00 0.00 177.63 175.48 1pnx h LYS 80 N 0.00 0.00 0.22 5.56 1.63 -1.97 -0.55 116.57 121.46 1pnx h LYS 80 Ca 0.00 0.00 -0.01 0.00 -0.85 0.00 0.00 60.65 59.79 1pnx h LYS 80 Cb 0.00 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.63 1pnx h LYS 80 CO 0.00 0.00 -0.10 1.15 -3.45 0.00 0.00 179.45 177.05 1pnx h THR 81 N 0.00 0.85 0.00 1.00 2.02 -1.08 0.11 112.91 115.81 1pnx h THR 81 Ca 0.01 -0.37 0.00 0.00 0.77 0.00 0.00 66.41 66.82 1pnx h THR 81 Cb 0.06 1.07 0.00 0.00 -1.74 0.00 0.00 68.15 67.54 1pnx h THR 81 CO -0.00 0.08 0.00 -0.38 0.37 0.00 0.00 175.52 175.59 1pnx n ILE 82 N -5.14 0.00 -0.02 3.11 5.41 -0.26 -1.86 119.36 120.60 1pnx n ILE 82 Ca -0.09 0.00 -0.04 0.00 1.00 0.00 0.00 62.75 63.62 1pnx n ILE 82 Cb 0.20 -0.29 -0.01 0.00 -0.71 0.00 0.00 39.64 38.82 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 0.17 0.09 0.23 0.38 4.07 -0.15 -3.72 120.64 121.71 1pnx n GLU 83 Ca 0.00 0.03 0.15 0.00 -0.06 0.00 0.00 57.16 57.29 1pnx n GLU 83 Cb 0.14 -0.71 0.58 0.00 -0.06 0.00 0.00 31.44 31.39 1pnx n GLU 83 CO 0.00 0.00 0.00 1.96 -0.06 0.00 0.00 177.13 179.03 1pnx h GLN 84 N -0.12 0.00 0.00 5.31 4.20 -0.32 -3.35 115.11 120.83 1pnx h GLN 84 Ca -0.10 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.61 1pnx h GLN 84 Cb 1.10 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.88 1pnx h GLN 84 CO -0.05 0.00 -0.60 1.28 -0.67 0.00 0.00 178.83 178.79 1pnx n LEU 85 N -2.83 1.39 0.00 1.46 4.77 -0.78 -4.64 117.00 116.38 1pnx n LEU 85 Ca 0.01 0.23 0.00 0.00 -0.03 0.00 0.00 56.01 56.22 1pnx n LEU 85 Cb 0.31 -0.59 0.00 0.00 -2.33 0.00 0.00 43.42 40.81 1pnx n LEU 85 CO 0.26 -0.42 0.00 0.80 -1.33 0.00 0.00 177.39 176.70 1pnx n MET 86 N -3.88 0.00 -2.97 3.23 1.56 -1.24 -2.01 117.12 111.81 1pnx n MET 86 Ca -0.08 0.00 -0.16 0.00 -0.27 0.00 0.00 57.70 57.19 1pnx n MET 86 Cb 0.31 0.00 -0.01 0.00 2.15 0.00 0.00 33.22 35.68 1pnx n MET 86 CO 0.00 0.00 0.00 2.41 -0.73 0.00 0.00 175.97 177.65 1pnx n THR 87 N -2.63 -0.32 -2.47 1.12 -1.04 -1.26 -4.95 114.28 102.73 1pnx n THR 87 Ca 0.00 -2.78 -0.02 0.00 -2.04 0.00 0.00 64.05 59.20 1pnx n THR 87 Cb 0.00 -0.13 0.04 0.00 -1.82 0.00 0.00 70.33 68.42 1pnx n THR 87 CO 0.00 0.00 0.00 0.18 -0.64 0.00 0.00 175.07 174.61 1pnx n LEU 88 N 1.39 -0.49 0.00 -4.42 4.77 -0.85 -5.09 117.00 112.31 1pnx n LEU 88 Ca 0.15 -2.65 -0.17 0.00 -0.03 0.00 0.00 56.01 53.31 1pnx n LEU 88 Cb 0.59 0.12 0.11 0.00 -2.33 0.00 0.00 43.42 41.90 1pnx n LEU 88 CO 0.11 1.38 0.47 -0.90 -1.33 0.00 0.00 177.39 177.12 1pnx n ASP 89 N -0.65 0.50 0.02 -1.43 5.75 -1.26 -5.02 116.55 114.46 1pnx n ASP 89 Ca -0.14 -1.54 0.00 0.00 -0.01 0.00 0.00 54.79 53.10 1pnx n ASP 89 Cb 0.85 -0.55 0.00 0.00 -1.03 0.00 0.00 41.12 40.39 1pnx n ASP 89 CO 0.00 0.00 0.00 0.18 -0.11 0.00 0.00 177.20 177.27 1pnx n LEU 90 N 0.00 -0.29 -4.63 -2.12 4.77 -1.26 -5.14 117.00 108.33 1pnx n LEU 90 Ca 0.11 0.09 -0.38 0.00 -0.03 0.00 0.00 56.01 55.80 1pnx n LEU 90 Cb 0.39 0.50 0.05 0.00 -2.33 0.00 0.00 43.42 42.03 1pnx n LEU 90 CO 0.27 -0.47 0.59 -0.81 -1.33 0.00 0.00 177.39 175.64 1pnx n PRO 91 N -2.62 1.00 -0.04 3.23 -0.04 -1.26 -4.97 135.00 130.30 1pnx n PRO 91 Ca 0.00 0.38 -0.01 0.00 -0.04 0.00 0.00 63.50 63.83 1pnx n PRO 91 Cb 0.00 -2.19 -0.11 0.00 -0.04 0.00 0.00 33.50 31.15 1pnx n PRO 91 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 1pnx n THR 92 N -1.58 0.57 0.15 0.52 -1.04 -1.26 -4.44 114.28 107.21 1pnx n THR 92 Ca 0.13 -0.50 -0.02 0.00 -2.04 0.00 0.00 64.05 61.63 1pnx n THR 92 Cb 0.46 -0.31 0.14 0.00 -1.82 0.00 0.00 70.33 68.80 1pnx n THR 92 CO 0.00 0.00 0.00 0.61 -0.64 0.00 0.00 175.07 175.04 1pnx n GLY 93 N 1.93 2.44 3.46 3.41 0.00 -1.26 -4.86 105.19 110.31 1pnx n GLY 93 Ca -0.15 -0.41 -0.22 0.00 0.00 0.00 0.00 46.02 45.24 1pnx n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1pnx s VAL 94 N -1.62 1.82 -0.30 1.61 1.01 -1.26 -3.93 120.40 117.73 1pnx s VAL 94 Ca 0.23 -2.16 -0.11 0.00 0.00 0.00 0.00 61.98 59.95 1pnx s VAL 94 Cb 0.18 -2.48 0.13 0.00 0.00 0.00 0.00 36.38 34.21 1pnx s VAL 94 CO 0.06 -0.29 0.67 -0.70 0.00 0.00 0.00 175.10 174.85 1pnx s GLU 95 N -3.69 0.58 0.42 2.72 -6.30 -1.18 -5.06 118.70 106.18 1pnx s GLU 95 Ca 0.30 1.40 0.08 0.00 -2.50 0.00 0.00 54.97 54.25 1pnx s GLU 95 Cb 0.03 0.79 0.01 0.00 0.00 0.00 0.00 34.13 34.96 1pnx s GLU 95 CO 0.13 -0.19 0.57 0.42 0.02 0.00 0.00 175.26 176.21 1pnx s ILE 96 N 2.77 3.07 -0.21 -3.70 1.01 -1.26 -3.39 121.20 119.48 1pnx s ILE 96 Ca -0.06 -0.99 -0.09 0.00 0.00 0.00 0.00 60.65 59.50 1pnx s ILE 96 Cb -0.11 -3.03 0.08 0.00 0.01 0.00 0.00 42.46 39.41 1pnx s ILE 96 CO -0.19 -0.01 0.47 -1.61 0.00 0.00 0.00 174.94 173.60 1pnx s GLU 97 N -4.34 0.42 0.02 2.79 0.41 -1.09 -5.04 118.70 111.86 1pnx s GLU 97 Ca 0.54 1.02 0.05 0.00 -0.41 0.00 0.00 54.97 56.18 1pnx s GLU 97 Cb -0.10 0.25 -0.02 0.00 -1.78 0.00 0.00 34.13 32.48 1pnx s GLU 97 CO 0.33 -0.20 -0.15 0.42 -0.49 0.00 0.00 175.26 175.17 1pnx s ILE 98 N 2.12 1.19 -0.35 -1.63 1.01 -1.26 -1.29 121.20 120.98 1pnx s ILE 98 Ca -0.06 -0.84 0.01 0.00 0.00 0.00 0.00 60.65 59.76 1pnx s ILE 98 Cb -0.10 -1.03 0.14 0.00 0.01 0.00 0.00 42.46 41.48 1pnx s ILE 98 CO -0.14 0.17 0.30 -0.54 0.00 0.00 0.00 174.94 174.73 1pnx s LYS 99 N -0.77 0.54 0.00 2.79 1.02 -0.20 -5.03 119.74 118.10 1pnx s LYS 99 Ca 0.04 -0.91 0.11 0.00 0.02 0.00 0.00 55.97 55.24 1pnx s LYS 99 Cb -0.07 -0.92 0.67 0.00 -0.52 0.00 0.00 37.83 36.98 1pnx s LYS 99 CO 0.00 -1.17 1.10 -2.37 -0.92 0.00 0.00 175.35 172.00