#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ibx n LEU 2 N 0.00 0.00 -1.47 4.03 4.32 -1.26 -5.02 117.00 117.61 1ibx n LEU 2 Ca 0.00 -0.67 0.00 0.00 -0.02 0.00 0.00 56.01 55.32 1ibx n LEU 2 Cb 0.00 -0.46 0.09 0.00 -1.62 0.00 0.00 43.42 41.43 1ibx n LEU 2 CO 0.00 -0.93 0.17 1.67 -1.22 0.00 0.00 177.39 177.08 1ibx n GLN 3 N -2.27 1.33 -2.67 3.23 0.00 -1.26 -4.84 117.38 110.90 1ibx n GLN 3 Ca 0.08 -2.99 -0.04 0.00 -0.00 0.00 0.00 57.00 54.05 1ibx n GLN 3 Cb 0.26 -1.13 0.10 0.00 0.00 0.00 0.00 30.24 29.47 1ibx n GLN 3 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.06 178.69 1ibx n LYS 4 N -0.40 0.23 -2.57 3.69 4.76 -1.26 -5.15 118.16 117.47 1ibx n LYS 4 Ca 0.16 -0.82 -0.36 0.00 -2.87 0.00 0.00 58.31 54.42 1ibx n LYS 4 Cb 0.91 -0.21 -0.04 0.00 -1.84 0.00 0.00 35.03 33.85 1ibx n LYS 4 CO 0.00 0.00 0.00 -1.25 -1.37 0.00 0.00 177.40 174.78 1ibx s PRO 5 N 0.06 4.21 0.01 1.97 0.04 -1.26 -4.45 135.00 135.58 1ibx s PRO 5 Ca 0.19 1.49 -0.02 0.00 0.04 0.00 0.00 61.00 62.69 1ibx s PRO 5 Cb 0.28 -2.56 -0.04 0.00 0.04 0.00 0.00 34.50 32.21 1ibx s PRO 5 CO -0.17 -0.09 0.19 0.21 0.04 0.00 0.00 177.00 177.18 1ibx s LYS 6 N -2.46 3.45 -0.50 4.56 2.20 -1.18 -4.84 119.74 120.97 1ibx s LYS 6 Ca 0.57 -0.34 -0.29 0.00 -0.36 0.00 0.00 55.97 55.55 1ibx s LYS 6 Cb -0.21 -3.08 0.03 0.00 -1.51 0.00 0.00 37.83 33.05 1ibx s LYS 6 CO 0.27 0.66 1.16 -1.12 -0.36 0.00 0.00 175.35 175.96 1ibx s SER 7 N -2.07 6.59 -0.31 1.43 0.01 -1.26 -3.01 113.70 115.09 1ibx s SER 7 Ca 0.29 0.41 -0.03 0.00 1.31 0.00 0.00 55.95 57.94 1ibx s SER 7 Cb -0.13 -2.55 0.11 0.00 0.21 0.00 0.00 66.02 63.67 1ibx s SER 7 CO 0.21 -1.31 0.17 0.54 0.41 0.00 0.00 173.24 173.26 1ibx s VAL 8 N 4.59 -0.05 0.25 3.43 0.11 -1.24 -3.66 120.40 123.83 1ibx s VAL 8 Ca 0.48 -0.97 -0.29 0.00 -2.93 0.00 0.00 61.98 58.27 1ibx s VAL 8 Cb -0.07 -1.00 -0.09 0.00 -1.53 0.00 0.00 36.38 33.68 1ibx s VAL 8 CO 0.31 -0.77 0.92 -0.54 -3.33 0.00 0.00 175.10 171.69 1ibx s LYS 9 N 1.86 4.78 0.44 1.54 1.02 -1.26 -3.05 119.74 125.08 1ibx s LYS 9 Ca 0.11 1.42 0.08 0.00 0.02 0.00 0.00 55.97 57.61 1ibx s LYS 9 Cb -0.17 -3.19 0.00 0.00 -0.52 0.00 0.00 37.83 33.95 1ibx s LYS 9 CO -0.27 0.48 0.49 -1.17 -0.92 0.00 0.00 175.35 173.96 1ibx s LEU 10 N -1.35 3.42 0.23 3.17 0.20 0.19 -3.36 118.68 121.18 1ibx s LEU 10 Ca 0.42 -0.67 -0.06 0.00 0.69 0.00 0.00 54.13 54.52 1ibx s LEU 10 Cb -0.24 -2.19 -0.02 0.00 -0.43 0.00 0.00 46.19 43.31 1ibx s LEU 10 CO 0.30 -0.79 0.30 -0.60 -0.29 0.00 0.00 176.35 175.26 1ibx s ARG 11 N -4.27 1.39 0.14 1.98 3.52 0.26 -2.98 118.95 118.98 1ibx s ARG 11 Ca 0.51 -1.48 -0.01 0.00 -0.13 0.00 0.00 55.73 54.62 1ibx s ARG 11 Cb -0.06 0.36 -0.04 0.00 -1.56 0.00 0.00 34.95 33.66 1ibx s ARG 11 CO 0.30 -0.52 0.07 0.00 -0.81 0.00 0.00 175.30 174.34 1ibx s ALA 12 N -4.04 0.88 0.05 6.12 0.00 -1.03 -2.43 121.76 121.30 1ibx s ALA 12 Ca 0.32 -1.48 -0.03 0.00 0.00 0.00 0.00 51.96 50.76 1ibx s ALA 12 Cb 0.03 0.91 -0.01 0.00 0.00 0.00 0.00 23.12 24.05 1ibx s ALA 12 CO 0.11 -0.50 -0.06 1.28 0.00 0.00 0.00 175.76 176.59 1ibx n LEU 13 N -0.11 1.26 -0.27 0.00 4.77 -1.23 -4.65 117.00 116.77 1ibx n LEU 13 Ca -0.05 0.17 -0.12 0.00 -0.03 0.00 0.00 56.01 55.99 1ibx n LEU 13 Cb 0.64 -0.41 -0.09 0.00 -2.33 0.00 0.00 43.42 41.22 1ibx n LEU 13 CO 0.31 -0.66 0.49 -0.09 -1.33 0.00 0.00 177.39 176.11 1ibx h ARG 14 N -0.19 -0.17 -5.98 3.23 2.43 -1.99 -3.39 114.38 108.33 1ibx h ARG 14 Ca -0.00 0.01 -0.67 0.00 -0.81 0.00 0.00 59.98 58.51 1ibx h ARG 14 Cb 0.20 0.04 -0.12 0.00 -0.42 0.00 0.00 29.97 29.66 1ibx h ARG 14 CO -0.00 -0.11 -0.60 0.45 -1.51 0.00 0.00 179.97 178.20 1ibx s SER 15 N -5.16 5.48 -1.12 -3.80 0.15 -1.26 -5.01 113.70 102.99 1ibx s SER 15 Ca -0.12 0.15 -0.22 0.00 0.70 0.00 0.00 55.95 56.46 1ibx s SER 15 Cb 0.09 -1.56 -0.03 0.00 -1.71 0.00 0.00 66.02 62.81 1ibx s SER 15 CO 0.58 0.33 1.85 -2.16 1.20 0.00 0.00 173.24 175.04 1ibx s PRO 16 N -1.30 2.91 0.04 5.44 0.04 -1.26 -4.65 135.00 136.21 1ibx s PRO 16 Ca 0.18 -1.09 -0.09 0.00 0.04 0.00 0.00 61.00 60.04 1ibx s PRO 16 Cb -0.12 -5.27 0.00 0.00 0.04 0.00 0.00 34.50 29.16 1ibx s PRO 16 CO 0.08 -3.31 0.18 0.50 0.04 0.00 0.00 177.00 174.48 1ibx s ARG 17 N 6.03 0.67 -0.08 4.56 3.52 -1.26 -5.08 118.95 127.29 1ibx s ARG 17 Ca 0.64 -0.64 -0.03 0.00 -0.13 0.00 0.00 55.73 55.57 1ibx s ARG 17 Cb -0.01 0.27 0.04 0.00 -1.56 0.00 0.00 34.95 33.69 1ibx s ARG 17 CO 0.06 -0.19 0.08 -1.59 -0.81 0.00 0.00 175.30 172.85 1ibx s LYS 18 N -2.52 -0.03 -0.32 5.12 -2.85 -1.26 -2.47 119.74 115.40 1ibx s LYS 18 Ca -0.05 0.24 -0.15 0.00 -1.00 0.00 0.00 55.97 55.00 1ibx s LYS 18 Cb -0.01 -0.92 -0.02 0.00 -2.06 0.00 0.00 37.83 34.81 1ibx s LYS 18 CO -0.04 -0.44 0.37 -0.06 0.10 0.00 0.00 175.35 175.28 1ibx s PHE 19 N 2.17 3.22 -0.28 1.78 0.40 -1.16 -4.89 117.98 119.21 1ibx s PHE 19 Ca 0.04 0.12 -0.11 0.00 -0.60 0.00 0.00 56.93 56.37 1ibx s PHE 19 Cb -0.13 -2.65 -0.05 0.00 0.51 0.00 0.00 43.02 40.69 1ibx s PHE 19 CO -0.05 -0.38 0.20 0.20 0.70 0.00 0.00 175.22 175.89 1ibx s GLY 20 N 1.71 1.93 -0.03 4.36 0.00 -1.26 0.53 107.32 114.56 1ibx s GLY 20 Ca 0.13 -1.07 -0.01 0.00 0.00 0.00 0.00 44.72 43.76 1ibx s GLY 20 CO 0.11 0.67 0.06 0.14 0.00 0.00 0.00 173.10 174.08 1ibx s VAL 21 N 1.78 -0.09 -1.00 1.40 1.01 -1.17 -4.93 120.40 117.39 1ibx s VAL 21 Ca 0.07 0.31 -0.11 0.00 0.00 0.00 0.00 61.98 62.25 1ibx s VAL 21 Cb -0.16 -0.13 0.25 0.00 0.00 0.00 0.00 36.38 36.35 1ibx s VAL 21 CO 0.11 0.13 0.98 0.00 0.00 0.00 0.00 175.10 176.32 1ibx s ALA 22 N 1.57 4.48 0.00 5.51 0.00 -1.26 -3.59 121.76 128.47 1ibx s ALA 22 Ca -0.03 -3.64 -0.02 0.00 0.00 0.00 0.00 51.96 48.27 1ibx s ALA 22 Cb -0.12 -3.56 -0.04 0.00 0.00 0.00 0.00 23.12 19.40 1ibx s ALA 22 CO -0.03 -2.24 0.17 0.20 0.00 0.00 0.00 175.76 173.85 1ibx s GLY 23 N 1.66 2.15 0.24 0.00 0.00 -1.16 -3.81 107.32 106.40 1ibx s GLY 23 Ca 0.26 -0.80 0.13 0.00 0.00 0.00 0.00 44.72 44.31 1ibx s GLY 23 CO -0.08 -0.70 1.41 -0.09 0.00 0.00 0.00 173.10 173.63 1ibx h ARG 24 N 3.75 0.00 -5.77 2.90 2.43 -1.85 -3.13 114.38 112.71 1ibx h ARG 24 Ca -0.48 0.00 -0.62 0.00 -0.81 0.00 0.00 59.98 58.07 1ibx h ARG 24 Cb 1.18 0.00 -0.12 0.00 -0.42 0.00 0.00 29.97 30.61 1ibx h ARG 24 CO 0.69 0.63 0.35 0.45 -1.51 0.00 0.00 179.97 180.58 1ibx s SER 25 N -6.52 6.49 0.00 -3.80 0.15 -1.26 -4.85 113.70 103.91 1ibx s SER 25 Ca 0.03 0.18 0.00 0.00 0.70 0.00 0.00 55.95 56.86 1ibx s SER 25 Cb 0.08 -2.39 0.00 0.00 -1.71 0.00 0.00 66.02 62.00 1ibx s SER 25 CO 0.76 -0.79 0.44 0.00 1.20 0.00 0.00 173.24 174.85 1ibx n GLN 27 N -0.62 -0.05 0.48 0.00 7.27 -1.23 -0.14 117.38 123.09 1ibx n GLN 27 Ca 0.00 1.30 -0.20 0.00 0.07 0.00 0.00 57.00 58.17 1ibx n GLN 27 Cb 0.00 -2.38 -0.10 0.00 2.41 0.00 0.00 30.24 30.17 1ibx n GLN 27 CO 0.00 0.00 0.00 0.93 0.07 0.00 0.00 177.06 178.06 1ibx h GLU 28 N 0.00 -1.17 -0.77 3.69 5.08 -1.78 0.26 114.58 119.89 1ibx h GLU 28 Ca 0.82 0.08 0.15 0.00 -1.00 0.00 0.00 59.36 59.41 1ibx h GLU 28 Cb 2.30 0.27 -0.15 0.00 0.50 0.00 0.00 28.75 31.67 1ibx h GLU 28 CO -0.67 -0.78 -0.23 0.28 -1.00 0.00 0.00 179.01 176.61 1ibx h VAL 29 N -1.23 0.19 0.19 3.13 2.07 0.25 -1.07 116.25 119.78 1ibx h VAL 29 Ca -0.12 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.39 1ibx h VAL 29 Cb 0.93 0.19 0.00 0.00 -1.52 0.00 0.00 31.29 30.90 1ibx h VAL 29 CO 0.20 0.00 -0.09 -0.07 0.02 0.00 0.00 177.57 177.63 1ibx h LEU 30 N -0.02 -0.21 -1.70 2.57 4.07 -1.38 -2.83 115.31 115.80 1ibx h LEU 30 Ca 0.36 -0.29 0.43 0.00 0.08 0.00 0.00 57.88 58.46 1ibx h LEU 30 Cb 0.57 0.06 -0.09 0.00 1.08 0.00 0.00 40.66 42.28 1ibx h LEU 30 CO -0.81 0.22 0.98 -0.09 -1.08 0.00 0.00 178.44 177.66 1ibx h ARG 31 N -0.70 0.08 0.00 1.13 2.43 0.41 0.64 114.38 118.37 1ibx h ARG 31 Ca -0.03 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1ibx h ARG 31 Cb 0.49 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.02 1ibx h ARG 31 CO 0.04 0.05 0.00 1.63 -1.51 0.00 0.00 179.97 180.18 1ibx n LYS 32 N -4.36 0.00 -0.08 0.20 5.02 -0.49 -2.58 118.16 115.88 1ibx n LYS 32 Ca 0.35 0.10 -0.08 0.00 -2.02 0.00 0.00 58.31 56.66 1ibx n LYS 32 Cb 1.48 -0.66 -0.02 0.00 -0.02 0.00 0.00 35.03 35.80 1ibx n LYS 32 CO 0.00 0.00 0.00 0.78 -0.52 0.00 0.00 177.40 177.66 1ibx h GLY 33 N 0.00 -0.26 -0.37 0.72 0.00 -1.28 -0.53 103.07 101.35 1ibx h GLY 33 Ca 0.00 0.38 0.10 0.00 0.00 0.00 0.00 47.33 47.81 1ibx h GLY 33 CO 0.00 -0.21 -0.34 0.00 0.00 0.00 0.00 176.54 176.00 1ibx h LEU 35 N -0.18 0.38 -1.11 0.00 3.38 -1.04 -1.51 115.31 115.23 1ibx h LEU 35 Ca 0.22 -0.01 0.01 0.00 0.09 0.00 0.00 57.88 58.19 1ibx h LEU 35 Cb 0.55 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 41.16 1ibx h LEU 35 CO -0.65 0.27 0.58 -0.09 0.09 0.00 0.00 178.44 178.64 1ibx h ARG 36 N 0.44 1.18 0.00 1.13 2.43 0.13 0.60 114.38 120.29 1ibx h ARG 36 Ca 0.14 -0.08 0.00 0.00 -0.81 0.00 0.00 59.98 59.23 1ibx h ARG 36 Cb 0.02 -0.26 0.00 0.00 -0.42 0.00 0.00 29.97 29.31 1ibx h ARG 36 CO -0.03 0.79 0.00 1.19 -1.51 0.00 0.00 179.97 180.41 1ibx n PHE 37 N -4.39 0.00 -3.28 2.20 3.72 -0.58 -4.91 117.46 110.23 1ibx n PHE 37 Ca 0.10 0.00 -0.11 0.00 -0.05 0.00 0.00 57.45 57.39 1ibx n PHE 37 Cb 0.03 -0.35 0.02 0.00 -0.94 0.00 0.00 39.48 38.24 1ibx n PHE 37 CO 0.00 0.00 0.00 1.04 -0.05 0.00 0.00 176.76 177.75 1ibx n GLN 38 N -1.35 -1.54 -3.96 -1.08 1.13 0.20 -5.00 117.38 105.78 1ibx n GLN 38 Ca 0.07 1.12 -0.25 0.00 -1.94 0.00 0.00 57.00 56.01 1ibx n GLN 38 Cb 0.16 -5.13 -0.17 0.00 0.11 0.00 0.00 30.24 25.20 1ibx n GLN 38 CO 0.00 0.00 0.00 -0.51 -1.44 0.00 0.00 177.06 175.11 1ibx s LEU 39 N -4.77 1.08 1.02 1.08 1.43 -1.26 -5.07 118.68 112.19 1ibx s LEU 39 Ca 0.17 -0.23 -0.16 0.00 -1.03 0.00 0.00 54.13 52.88 1ibx s LEU 39 Cb -0.04 -0.70 0.20 0.00 0.03 0.00 0.00 46.19 45.69 1ibx s LEU 39 CO 0.78 -0.12 1.19 -2.16 0.23 0.00 0.00 176.35 176.27 1ibx s PRO 40 N 1.61 0.26 0.00 1.29 0.04 -1.26 -4.81 135.00 132.12 1ibx s PRO 40 Ca 0.02 -0.05 0.00 0.00 0.04 0.00 0.00 61.00 61.01 1ibx s PRO 40 Cb -0.13 -1.77 0.00 0.00 0.04 0.00 0.00 34.50 32.64 1ibx s PRO 40 CO -0.06 -2.73 0.10 -1.91 0.04 0.00 0.00 177.00 172.45 1ibx n GLU 41 N -4.07 0.00 -0.28 4.56 2.13 -1.25 -0.87 120.64 120.86 1ibx n GLU 41 Ca 0.11 0.00 0.10 0.00 0.66 0.00 0.00 57.16 58.03 1ibx n GLU 41 Cb 0.59 -0.54 0.25 0.00 0.27 0.00 0.00 31.44 32.01 1ibx n GLU 41 CO 0.00 0.00 0.00 -0.09 -0.41 0.00 0.00 177.13 176.63 1ibx h ARG 42 N 0.00 0.30 -0.30 5.31 2.43 -2.03 -0.15 114.38 119.94 1ibx h ARG 42 Ca 0.00 -0.02 -0.04 0.00 -0.81 0.00 0.00 59.98 59.11 1ibx h ARG 42 Cb 0.00 -0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 29.47 1ibx h ARG 42 CO 0.00 0.20 0.04 0.78 -1.51 0.00 0.00 179.97 179.47 1ibx h GLY 43 N 0.30 0.54 -5.17 2.80 0.00 -1.98 -3.43 103.07 96.14 1ibx h GLY 43 Ca 0.49 -0.37 -0.53 0.00 0.00 0.00 0.00 47.33 46.92 1ibx h GLY 43 CO -0.55 0.34 -0.83 -0.45 0.00 0.00 0.00 176.54 175.06 1ibx s SER 44 N -5.94 1.95 -0.07 0.19 0.15 -0.05 -4.57 113.70 105.35 1ibx s SER 44 Ca -0.13 -0.31 0.03 0.00 0.70 0.00 0.00 55.95 56.24 1ibx s SER 44 Cb 0.08 -0.40 -0.02 0.00 -1.71 0.00 0.00 66.02 63.97 1ibx s SER 44 CO 0.75 0.16 -0.17 -0.60 1.20 0.00 0.00 173.24 174.59 1ibx s ARG 45 N -0.12 2.74 -0.07 5.44 3.52 0.15 -3.80 118.95 126.80 1ibx s ARG 45 Ca 0.01 -0.75 -0.16 0.00 -0.13 0.00 0.00 55.73 54.70 1ibx s ARG 45 Cb -0.09 -2.38 -0.05 0.00 -1.56 0.00 0.00 34.95 30.87 1ibx s ARG 45 CO 0.01 0.46 0.41 -1.17 -0.81 0.00 0.00 175.30 174.19 1ibx s LEU 46 N -0.30 4.36 0.29 -0.88 1.98 -1.26 -1.43 118.68 121.43 1ibx s LEU 46 Ca 0.02 0.82 -0.00 0.00 -2.89 0.00 0.00 54.13 52.08 1ibx s LEU 46 Cb -0.13 -2.58 -0.02 0.00 0.66 0.00 0.00 46.19 44.12 1ibx s LEU 46 CO 0.03 0.16 0.32 0.00 -1.89 0.00 0.00 176.35 174.97 1ibx s LEU 48 N -3.24 2.77 -0.11 0.00 1.43 -1.26 -0.96 118.68 117.31 1ibx s LEU 48 Ca 0.35 0.12 -0.07 0.00 -1.03 0.00 0.00 54.13 53.50 1ibx s LEU 48 Cb 0.02 -2.10 -0.02 0.00 0.03 0.00 0.00 46.19 44.12 1ibx s LEU 48 CO 0.19 -2.82 -0.14 0.00 0.23 0.00 0.00 176.35 173.81 1ibx n TYR 49 N -3.78 0.74 0.03 0.29 4.19 -1.09 -2.55 117.16 114.98 1ibx n TYR 49 Ca 0.17 0.32 -0.08 0.00 3.31 0.00 0.00 57.90 61.62 1ibx n TYR 49 Cb 0.59 -0.66 -0.05 0.00 0.49 0.00 0.00 39.34 39.71 1ibx n TYR 49 CO 0.00 0.00 0.00 1.49 0.91 0.00 0.00 176.86 179.26 1ibx h GLU 50 N -0.80 -0.31 0.00 2.98 4.81 -1.87 -3.32 114.58 116.07 1ibx h GLU 50 Ca 0.00 0.02 -0.15 0.00 -0.13 0.00 0.00 59.36 59.10 1ibx h GLU 50 Cb 0.41 0.07 -0.02 0.00 0.63 0.00 0.00 28.75 29.84 1ibx h GLU 50 CO 0.00 -0.21 -0.86 -0.44 -0.73 0.00 0.00 179.01 176.77 1ibx h ASP 51 N -0.32 0.00 -0.04 1.04 3.32 -1.81 -3.04 116.42 115.57 1ibx h ASP 51 Ca 0.01 -0.54 -0.02 0.00 0.02 0.00 0.00 57.03 56.50 1ibx h ASP 51 Cb 0.35 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.89 1ibx h ASP 51 CO -0.17 1.27 -0.01 0.61 -1.72 0.00 0.00 179.24 179.22 1ibx n GLY 52 N 1.50 0.20 0.00 2.75 0.00 -1.06 -3.97 105.19 104.61 1ibx n GLY 52 Ca -0.24 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.77 1ibx n GLY 52 CO 0.00 0.00 0.00 -0.37 0.00 0.00 0.00 173.32 172.95 1ibx n THR 53 N -2.27 0.00 -3.86 2.61 5.66 -1.25 -3.60 114.28 111.57 1ibx n THR 53 Ca -0.01 1.20 -0.12 0.00 -3.05 0.00 0.00 64.05 62.08 1ibx n THR 53 Cb 0.38 -2.20 -0.13 0.00 -1.55 0.00 0.00 70.33 66.83 1ibx n THR 53 CO 0.00 0.00 0.00 -1.83 -3.05 0.00 0.00 175.07 170.19 1ibx s GLU 54 N -1.83 0.10 -0.13 1.09 -1.05 -1.26 -4.79 118.70 110.83 1ibx s GLU 54 Ca 0.00 0.01 -0.04 0.00 -0.15 0.00 0.00 54.97 54.79 1ibx s GLU 54 Cb 0.00 0.04 0.05 0.00 -0.44 0.00 0.00 34.13 33.79 1ibx s GLU 54 CO 0.00 -0.02 0.09 -1.17 0.95 0.00 0.00 175.26 175.12 1ibx s LEU 55 N -0.14 0.23 -0.09 1.83 1.98 -1.18 -4.73 118.68 116.58 1ibx s LEU 55 Ca -0.02 -0.33 -0.20 0.00 -2.89 0.00 0.00 54.13 50.70 1ibx s LEU 55 Cb -0.01 -0.15 -0.04 0.00 0.66 0.00 0.00 46.19 46.64 1ibx s LEU 55 CO 0.00 -0.31 0.55 0.28 -1.89 0.00 0.00 176.35 174.98 1ibx s THR 56 N 2.17 5.12 0.63 3.68 -1.32 -1.26 -4.69 115.64 119.97 1ibx s THR 56 Ca 0.03 1.11 0.32 0.00 -1.21 0.00 0.00 61.69 61.95 1ibx s THR 56 Cb -0.15 -3.89 0.36 0.00 -1.51 0.00 0.00 72.50 67.32 1ibx s THR 56 CO -0.07 0.32 2.08 -0.33 -2.21 0.00 0.00 174.62 174.41 1ibx h GLU 57 N 6.59 0.00 0.00 7.08 5.08 -1.98 -3.07 114.58 128.28 1ibx h GLU 57 Ca -0.42 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.94 1ibx h GLU 57 Cb 1.19 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.44 1ibx h GLU 57 CO 0.75 0.00 0.00 -3.47 -1.00 0.00 0.00 179.01 175.29 1ibx n ASP 58 N -3.37 0.00 -4.07 1.42 2.03 -1.26 -3.49 116.55 107.80 1ibx n ASP 58 Ca 0.00 0.98 -0.18 0.00 0.52 0.00 0.00 54.79 56.12 1ibx n ASP 58 Cb 0.32 -0.48 -0.09 0.00 -0.72 0.00 0.00 41.12 40.14 1ibx n ASP 58 CO 0.00 0.00 0.00 -0.47 -1.92 0.00 0.00 177.20 174.81 1ibx s TYR 59 N -2.93 1.55 0.44 -0.67 5.04 -1.16 -3.87 117.35 115.75 1ibx s TYR 59 Ca 0.00 -1.33 -0.04 0.00 -2.44 0.00 0.00 57.07 53.26 1ibx s TYR 59 Cb 0.00 -0.84 -0.04 0.00 0.35 0.00 0.00 41.96 41.43 1ibx s TYR 59 CO 0.00 -0.49 0.72 -0.06 -1.34 0.00 0.00 175.55 174.38 1ibx s PHE 60 N -3.68 3.54 -1.06 4.97 0.08 -1.26 -4.47 117.98 116.10 1ibx s PHE 60 Ca 0.36 0.72 -0.19 0.00 0.12 0.00 0.00 56.93 57.94 1ibx s PHE 60 Cb 0.06 -2.21 -0.07 0.00 -0.57 0.00 0.00 43.02 40.22 1ibx s PHE 60 CO 0.16 -0.16 2.05 -0.35 -0.10 0.00 0.00 175.22 176.83 1ibx n PRO 61 N -2.02 2.07 -1.69 0.24 -0.04 -1.26 -4.33 135.00 127.97 1ibx n PRO 61 Ca -0.01 -2.17 -0.14 0.00 -0.04 0.00 0.00 63.50 61.14 1ibx n PRO 61 Cb 0.55 -3.08 -0.04 0.00 -0.04 0.00 0.00 33.50 30.89 1ibx n PRO 61 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1ibx n SER 62 N 6.97 -3.80 -3.86 3.54 2.88 -1.26 -4.87 113.62 113.22 1ibx n SER 62 Ca 0.51 0.29 -0.28 0.00 -1.33 0.00 0.00 58.87 58.05 1ibx n SER 62 Cb 0.40 -3.43 -0.12 0.00 -0.75 0.00 0.00 64.21 60.31 1ibx n SER 62 CO 0.00 0.00 0.00 0.55 -1.23 0.00 0.00 175.04 174.36 1ibx n VAL 63 N -2.36 1.74 0.01 2.46 3.14 -1.26 -4.89 118.33 117.17 1ibx n VAL 63 Ca -0.14 -4.91 -0.18 0.00 -2.96 0.00 0.00 64.34 56.14 1ibx n VAL 63 Cb 0.50 -2.18 -0.13 0.00 -1.06 0.00 0.00 33.84 30.96 1ibx n VAL 63 CO 0.00 0.00 0.00 1.55 -6.46 0.00 0.00 176.83 171.92 1ibx h PRO 64 N 5.27 0.24 -0.74 1.45 0.13 -1.93 -3.36 132.00 133.06 1ibx h PRO 64 Ca 0.15 -0.35 0.07 0.00 -0.87 0.00 0.00 66.00 65.00 1ibx h PRO 64 Cb 0.74 0.12 -0.10 0.00 0.13 0.00 0.00 31.00 31.90 1ibx h PRO 64 CO 0.73 1.12 -0.54 -0.44 -0.23 0.00 0.00 178.00 178.65 1ibx h ASP 65 N -0.46 -1.92 -4.92 1.44 5.19 -1.90 -3.43 116.42 110.43 1ibx h ASP 65 Ca -0.09 0.28 -0.17 0.00 -0.62 0.00 0.00 57.03 56.43 1ibx h ASP 65 Cb 1.37 0.83 -0.21 0.00 0.18 0.00 0.00 39.33 41.49 1ibx h ASP 65 CO 0.10 -0.27 -0.68 0.54 -3.12 0.00 0.00 179.24 175.81 1ibx s ASN 66 N -5.17 0.21 -0.53 6.45 2.20 -1.24 -3.99 114.94 112.87 1ibx s ASN 66 Ca -0.12 -0.44 0.04 0.00 -0.94 0.00 0.00 52.86 51.40 1ibx s ASN 66 Cb 0.09 0.11 0.16 0.00 -2.00 0.00 0.00 41.25 39.61 1ibx s ASN 66 CO 0.57 -0.29 0.38 0.00 -2.94 0.00 0.00 177.10 174.82 1ibx s ALA 67 N -1.38 2.48 -1.27 3.54 0.00 -1.26 -4.84 121.76 119.04 1ibx s ALA 67 Ca -0.15 -3.01 -0.16 0.00 0.00 0.00 0.00 51.96 48.64 1ibx s ALA 67 Cb -0.09 -1.88 0.11 0.00 0.00 0.00 0.00 23.12 21.26 1ibx s ALA 67 CO -0.01 -2.04 1.64 0.39 0.00 0.00 0.00 175.76 175.74 1ibx n GLU 68 N 2.68 3.26 -3.14 0.00 1.02 -1.21 -4.08 120.64 119.17 1ibx n GLU 68 Ca 0.21 -3.48 -0.39 0.00 -0.02 0.00 0.00 57.16 53.48 1ibx n GLU 68 Cb 0.40 -3.33 -0.05 0.00 -0.02 0.00 0.00 31.44 28.43 1ibx n GLU 68 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1ibx s LEU 69 N 3.25 4.30 -0.34 -4.62 1.02 -1.25 -2.68 118.68 118.36 1ibx s LEU 69 Ca 0.50 1.05 -0.10 0.00 0.02 0.00 0.00 54.13 55.60 1ibx s LEU 69 Cb 0.02 -2.95 0.00 0.00 0.02 0.00 0.00 46.19 43.28 1ibx s LEU 69 CO 0.05 -0.09 0.18 -0.69 0.02 0.00 0.00 176.35 175.83 1ibx s VAL 70 N 0.79 4.65 0.16 -1.59 1.01 -0.14 -0.58 120.40 124.72 1ibx s VAL 70 Ca 0.33 -0.56 -0.34 0.00 0.00 0.00 0.00 61.98 61.42 1ibx s VAL 70 Cb -0.17 -3.46 -0.15 0.00 0.00 0.00 0.00 36.38 32.60 1ibx s VAL 70 CO 0.15 -0.05 1.31 0.00 0.00 0.00 0.00 175.10 176.52 1ibx n LEU 71 N 5.00 2.08 -3.72 3.92 -0.00 -1.02 -3.70 117.00 119.56 1ibx n LEU 71 Ca -0.13 1.13 -0.20 0.00 -0.00 0.00 0.00 56.01 56.80 1ibx n LEU 71 Cb 0.48 -1.28 -0.18 0.00 -0.00 0.00 0.00 43.42 42.45 1ibx n LEU 71 CO 0.35 -0.93 -0.36 -0.22 -0.00 0.00 0.00 177.39 176.23 1ibx s LEU 72 N 0.53 0.43 -0.52 1.47 0.20 -0.51 -3.47 118.68 116.81 1ibx s LEU 72 Ca 0.76 0.02 0.04 0.00 0.69 0.00 0.00 54.13 55.64 1ibx s LEU 72 Cb -0.82 -0.24 0.17 0.00 -0.43 0.00 0.00 46.19 44.87 1ibx s LEU 72 CO 0.48 -0.21 0.39 0.28 -0.29 0.00 0.00 176.35 177.00 1ibx s THR 73 N 1.94 1.36 0.26 3.68 -1.32 -1.26 0.31 115.64 120.61 1ibx s THR 73 Ca 0.03 -3.25 -0.04 0.00 -1.21 0.00 0.00 61.69 57.22 1ibx s THR 73 Cb -0.12 -1.91 -0.02 0.00 -1.51 0.00 0.00 72.50 68.94 1ibx s THR 73 CO -0.04 -1.13 0.34 -0.22 -2.21 0.00 0.00 174.62 171.37 1ibx s LEU 74 N -0.48 0.92 0.37 9.08 2.96 -1.26 -4.94 118.68 125.33 1ibx s LEU 74 Ca 0.29 -1.31 0.27 0.00 -0.22 0.00 0.00 54.13 53.16 1ibx s LEU 74 Cb -0.01 1.10 1.13 0.00 0.50 0.00 0.00 46.19 48.91 1ibx s LEU 74 CO -0.17 -1.07 1.82 1.23 -1.32 0.00 0.00 176.35 176.83 1ibx h GLY 75 N 2.33 0.00 -2.78 7.98 0.00 -1.98 -3.43 103.07 105.18 1ibx h GLY 75 Ca -0.30 0.00 -0.58 0.00 0.00 0.00 0.00 47.33 46.45 1ibx h GLY 75 CO 0.42 0.00 -0.67 -0.86 0.00 0.00 0.00 176.54 175.43 1ibx s GLN 76 N -3.45 2.22 0.57 4.80 -2.07 -1.26 -5.13 119.66 115.33 1ibx s GLN 76 Ca 0.03 -1.39 -0.04 0.00 -1.82 0.00 0.00 55.36 52.14 1ibx s GLN 76 Cb 0.09 -2.15 0.01 0.00 -1.09 0.00 0.00 33.01 29.87 1ibx s GLN 76 CO 0.45 0.38 0.86 0.00 -1.32 0.00 0.00 175.29 175.66 1ibx s ALA 77 N -2.17 3.40 0.23 2.60 0.00 -1.26 -4.93 121.76 119.63 1ibx s ALA 77 Ca 0.30 -0.80 -0.30 0.00 0.00 0.00 0.00 51.96 51.16 1ibx s ALA 77 Cb -0.07 -2.50 -0.09 0.00 0.00 0.00 0.00 23.12 20.47 1ibx s ALA 77 CO 0.19 -0.75 0.95 -0.46 0.00 0.00 0.00 175.76 175.69 1ibx s TRP 78 N -2.92 3.95 -0.38 0.00 -0.00 -1.24 -5.00 118.94 113.36 1ibx s TRP 78 Ca 0.53 1.90 0.10 0.00 -0.00 0.00 0.00 56.10 58.63 1ibx s TRP 78 Cb -0.10 -3.00 0.29 0.00 -0.00 0.00 0.00 33.47 30.65 1ibx s TRP 78 CO 0.43 0.38 0.61 0.94 -0.00 0.00 0.00 176.95 179.32 1ibx n GLN 79 N 1.61 0.81 -2.62 5.86 7.27 -1.25 -3.93 117.38 125.13 1ibx n GLN 79 Ca -0.02 -3.26 -0.42 0.00 0.07 0.00 0.00 57.00 53.37 1ibx n GLN 79 Cb 0.47 -1.41 -0.02 0.00 2.41 0.00 0.00 30.24 31.70 1ibx n GLN 79 CO 0.00 0.00 0.00 0.20 0.07 0.00 0.00 177.06 177.33 1ibx s GLY 80 N -1.68 1.52 0.00 1.69 0.00 -1.15 -5.04 107.32 102.67 1ibx s GLY 80 Ca 0.37 -2.61 0.24 0.00 0.00 0.00 0.00 44.72 42.72 1ibx s GLY 80 CO -0.10 2.61 1.26 -2.39 0.00 0.00 0.00 173.10 174.49