#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 -1.46 3.17 4.32 -1.26 -4.93 117.00 116.84 1ibx n LEU 2 Ca 0.00 -0.33 0.00 0.00 -0.02 0.00 0.00 56.01 55.66 1ibx n LEU 2 Cb 0.00 -0.58 0.09 0.00 -1.62 0.00 0.00 43.42 41.31 1ibx n LEU 2 CO 0.00 -2.16 0.17 1.67 -1.22 0.00 0.00 177.39 175.85 1ibx n GLN 3 N -1.23 1.27 -2.67 3.23 0.00 -1.26 -4.84 117.38 111.89 1ibx n GLN 3 Ca 0.05 -2.95 -0.04 0.00 -0.00 0.00 0.00 57.00 54.06 1ibx n GLN 3 Cb 0.23 -1.09 0.10 0.00 0.00 0.00 0.00 30.24 29.48 1ibx n GLN 3 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.06 178.23 1ibx n LYS 4 N -0.37 0.26 -2.09 3.69 3.00 -1.26 -5.16 118.16 116.23 1ibx n LYS 4 Ca 0.16 -0.85 -0.28 0.00 -0.00 0.00 0.00 58.31 57.33 1ibx n LYS 4 Cb 0.92 -0.24 0.15 0.00 0.00 0.00 0.00 35.03 35.86 1ibx n LYS 4 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.40 176.15 1ibx s PRO 5 N 0.07 1.15 0.34 1.64 0.04 -1.26 -4.76 135.00 132.21 1ibx s PRO 5 Ca 0.19 -0.47 0.06 0.00 0.04 0.00 0.00 61.00 60.82 1ibx s PRO 5 Cb 0.28 -1.99 -0.01 0.00 0.04 0.00 0.00 34.50 32.82 1ibx s PRO 5 CO -0.17 -2.01 0.48 0.21 0.04 0.00 0.00 177.00 175.54 1ibx s LYS 6 N -5.64 3.15 -0.25 4.56 2.20 -1.15 -4.81 119.74 117.80 1ibx s LYS 6 Ca 0.70 -0.94 -0.18 0.00 -0.36 0.00 0.00 55.97 55.19 1ibx s LYS 6 Cb -0.06 -2.80 -0.03 0.00 -1.51 0.00 0.00 37.83 33.43 1ibx s LYS 6 CO 0.50 0.07 0.52 0.45 -0.36 0.00 0.00 175.35 176.53 1ibx s SER 7 N -4.16 6.46 -0.35 1.43 0.15 -1.24 -2.71 113.70 113.28 1ibx s SER 7 Ca 0.44 0.55 -0.00 0.00 0.70 0.00 0.00 55.95 57.64 1ibx s SER 7 Cb -0.10 -2.29 0.14 0.00 -1.71 0.00 0.00 66.02 62.07 1ibx s SER 7 CO 0.31 -0.28 0.22 0.54 1.20 0.00 0.00 173.24 175.24 1ibx s VAL 8 N 2.24 0.06 -0.64 4.45 0.11 -1.23 -3.15 120.40 122.24 1ibx s VAL 8 Ca 0.22 -1.53 -0.28 0.00 -2.93 0.00 0.00 61.98 57.46 1ibx s VAL 8 Cb -0.16 -1.05 0.03 0.00 -1.53 0.00 0.00 36.38 33.67 1ibx s VAL 8 CO 0.09 -0.92 1.23 -0.54 -3.33 0.00 0.00 175.10 171.63 1ibx s LYS 9 N 1.22 3.39 0.91 1.54 1.02 -1.26 -3.26 119.74 123.31 1ibx s LYS 9 Ca 0.17 0.07 -0.12 0.00 0.02 0.00 0.00 55.97 56.11 1ibx s LYS 9 Cb -0.21 -4.08 0.14 0.00 -0.52 0.00 0.00 37.83 33.15 1ibx s LYS 9 CO -0.03 -1.86 1.11 -0.51 -0.92 0.00 0.00 175.35 173.13 1ibx s LEU 10 N 5.28 2.06 0.26 3.17 1.43 0.26 -3.99 118.68 127.14 1ibx s LEU 10 Ca 0.40 1.22 -0.05 0.00 -1.03 0.00 0.00 54.13 54.68 1ibx s LEU 10 Cb -0.08 -3.58 -0.02 0.00 0.03 0.00 0.00 46.19 42.55 1ibx s LEU 10 CO 0.22 -2.63 0.35 -0.60 0.23 0.00 0.00 176.35 173.91 1ibx s ARG 11 N -5.08 1.55 0.09 1.70 3.52 0.81 -2.48 118.95 119.05 1ibx s ARG 11 Ca 0.64 -1.57 -0.02 0.00 -0.13 0.00 0.00 55.73 54.64 1ibx s ARG 11 Cb -0.17 0.39 -0.04 0.00 -1.56 0.00 0.00 34.95 33.57 1ibx s ARG 11 CO 0.56 -0.60 0.03 0.00 -0.81 0.00 0.00 175.30 174.48 1ibx s ALA 12 N -3.77 0.57 -0.08 6.12 0.00 -1.08 -2.43 121.76 121.10 1ibx s ALA 12 Ca 0.32 -1.26 -0.10 0.00 0.00 0.00 0.00 51.96 50.92 1ibx s ALA 12 Cb 0.02 0.55 -0.04 0.00 0.00 0.00 0.00 23.12 23.65 1ibx s ALA 12 CO 0.15 -0.44 -0.20 1.28 0.00 0.00 0.00 175.76 176.55 1ibx n LEU 13 N 0.00 1.50 -0.21 0.00 4.77 -1.25 -4.62 117.00 117.20 1ibx n LEU 13 Ca -0.10 0.24 -0.13 0.00 -0.03 0.00 0.00 56.01 55.98 1ibx n LEU 13 Cb 0.62 -0.55 -0.10 0.00 -2.33 0.00 0.00 43.42 41.06 1ibx n LEU 13 CO 0.28 -0.34 0.49 -0.09 -1.33 0.00 0.00 177.39 176.40 1ibx h ARG 14 N -0.57 -0.29 -5.88 3.23 2.43 -1.98 -3.39 114.38 107.93 1ibx h ARG 14 Ca -0.07 0.02 -0.68 0.00 -0.81 0.00 0.00 59.98 58.45 1ibx h ARG 14 Cb 0.70 0.07 -0.12 0.00 -0.42 0.00 0.00 29.97 30.19 1ibx h ARG 14 CO -0.04 -0.19 -0.58 0.45 -1.51 0.00 0.00 179.97 178.10 1ibx s SER 15 N -5.16 5.60 -1.13 -3.80 0.15 -1.26 -5.01 113.70 103.09 1ibx s SER 15 Ca -0.14 0.24 -0.22 0.00 0.70 0.00 0.00 55.95 56.53 1ibx s SER 15 Cb 0.09 -1.66 -0.03 0.00 -1.71 0.00 0.00 66.02 62.72 1ibx s SER 15 CO 0.61 0.38 1.84 -2.16 1.20 0.00 0.00 173.24 175.11 1ibx s PRO 16 N -1.00 2.96 0.02 5.44 0.04 -1.26 -4.58 135.00 136.62 1ibx s PRO 16 Ca 0.15 -1.14 -0.09 0.00 0.04 0.00 0.00 61.00 59.95 1ibx s PRO 16 Cb -0.12 -5.28 0.00 0.00 0.04 0.00 0.00 34.50 29.15 1ibx s PRO 16 CO 0.04 -3.26 0.19 0.50 0.04 0.00 0.00 177.00 174.50 1ibx s ARG 17 N 5.93 0.62 -0.13 4.56 3.52 -1.26 -5.08 118.95 127.10 1ibx s ARG 17 Ca 0.63 -0.51 -0.04 0.00 -0.13 0.00 0.00 55.73 55.68 1ibx s ARG 17 Cb -0.01 0.26 0.05 0.00 -1.56 0.00 0.00 34.95 33.69 1ibx s ARG 17 CO 0.06 -0.17 0.08 -1.59 -0.81 0.00 0.00 175.30 172.87 1ibx s LYS 18 N -2.03 0.05 -0.15 5.12 -2.85 -1.26 -2.65 119.74 115.97 1ibx s LYS 18 Ca -0.09 0.04 -0.18 0.00 -1.00 0.00 0.00 55.97 54.74 1ibx s LYS 18 Cb -0.04 -1.45 -0.04 0.00 -2.06 0.00 0.00 37.83 34.24 1ibx s LYS 18 CO -0.01 -0.57 0.49 -0.06 0.10 0.00 0.00 175.35 175.31 1ibx s PHE 19 N 2.14 3.46 -0.32 1.78 0.40 -1.04 -4.91 117.98 119.50 1ibx s PHE 19 Ca 0.03 0.85 -0.04 0.00 -0.60 0.00 0.00 56.93 57.17 1ibx s PHE 19 Cb -0.15 -2.60 0.04 0.00 0.51 0.00 0.00 43.02 40.82 1ibx s PHE 19 CO -0.07 0.07 0.05 0.20 0.70 0.00 0.00 175.22 176.17 1ibx s GLY 20 N 0.81 1.79 -0.06 4.36 0.00 -1.26 0.90 107.32 113.86 1ibx s GLY 20 Ca 0.25 -1.71 0.01 0.00 0.00 0.00 0.00 44.72 43.27 1ibx s GLY 20 CO 0.10 0.72 -0.06 0.14 0.00 0.00 0.00 173.10 174.00 1ibx s VAL 21 N 1.35 0.72 -0.56 1.40 1.01 -1.20 -4.98 120.40 118.14 1ibx s VAL 21 Ca -0.03 -0.20 -0.16 0.00 0.00 0.00 0.00 61.98 61.59 1ibx s VAL 21 Cb -0.19 -0.73 0.13 0.00 0.00 0.00 0.00 36.38 35.59 1ibx s VAL 21 CO 0.01 0.28 0.53 0.00 0.00 0.00 0.00 175.10 175.92 1ibx s ALA 22 N 1.07 3.65 0.04 5.51 0.00 -1.26 -3.49 121.76 127.29 1ibx s ALA 22 Ca -0.08 -2.55 0.08 0.00 0.00 0.00 0.00 51.96 49.41 1ibx s ALA 22 Cb -0.14 -3.31 -0.03 0.00 0.00 0.00 0.00 23.12 19.64 1ibx s ALA 22 CO -0.01 -2.07 -0.21 0.20 0.00 0.00 0.00 175.76 173.67 1ibx s GLY 23 N 3.53 1.51 0.21 0.00 0.00 -1.10 -4.37 107.32 107.10 1ibx s GLY 23 Ca 0.05 -1.23 0.11 0.00 0.00 0.00 0.00 44.72 43.65 1ibx s GLY 23 CO 0.03 -1.11 1.42 -0.09 0.00 0.00 0.00 173.10 173.34 1ibx h ARG 24 N 4.63 0.00 -5.82 2.90 2.43 -1.85 -3.04 114.38 113.62 1ibx h ARG 24 Ca -0.47 0.00 -0.60 0.00 -0.81 0.00 0.00 59.98 58.10 1ibx h ARG 24 Cb 1.15 0.00 -0.12 0.00 -0.42 0.00 0.00 29.97 30.58 1ibx h ARG 24 CO 0.46 0.74 0.72 0.45 -1.51 0.00 0.00 179.97 180.83 1ibx s SER 25 N -6.63 6.20 0.00 -3.80 0.15 -1.26 -4.84 113.70 103.51 1ibx s SER 25 Ca 0.01 -0.71 0.00 0.00 0.70 0.00 0.00 55.95 55.96 1ibx s SER 25 Cb 0.10 -2.47 0.00 0.00 -1.71 0.00 0.00 66.02 61.94 1ibx s SER 25 CO 0.78 -1.54 0.49 0.00 1.20 0.00 0.00 173.24 174.17 1ibx n GLN 27 N -0.81 -0.08 0.03 0.00 7.27 -1.06 -0.77 117.38 121.96 1ibx n GLN 27 Ca 0.00 1.36 -0.06 0.00 0.07 0.00 0.00 57.00 58.37 1ibx n GLN 27 Cb 0.00 -2.03 -0.04 0.00 2.41 0.00 0.00 30.24 30.58 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 -0.25 -0.73 3.69 5.08 -1.74 0.18 114.58 120.82 1ibx h GLU 28 Ca 0.42 0.02 0.11 0.00 -1.00 0.00 0.00 59.36 58.91 1ibx h GLU 28 Cb 0.65 0.06 -0.13 0.00 0.50 0.00 0.00 28.75 29.83 1ibx h GLU 28 CO -0.90 -0.17 -0.39 0.28 -1.00 0.00 0.00 179.01 176.84 1ibx h VAL 29 N -0.26 0.09 -0.17 3.13 2.07 0.13 0.74 116.25 121.99 1ibx h VAL 29 Ca 0.00 0.00 0.05 0.00 0.82 0.00 0.00 66.70 67.57 1ibx h VAL 29 Cb 0.27 0.09 -0.06 0.00 -1.52 0.00 0.00 31.29 30.07 1ibx h VAL 29 CO -0.11 0.00 -0.20 -0.07 0.02 0.00 0.00 177.57 177.20 1ibx h LEU 30 N -0.12 -0.64 -0.93 2.57 3.38 -0.92 -0.47 115.31 118.18 1ibx h LEU 30 Ca 0.25 0.11 0.20 0.00 0.09 0.00 0.00 57.88 58.53 1ibx h LEU 30 Cb 0.56 0.30 -0.11 0.00 0.09 0.00 0.00 40.66 41.50 1ibx h LEU 30 CO -0.79 -0.25 0.49 -0.09 0.09 0.00 0.00 178.44 177.90 1ibx h ARG 31 N -0.24 0.55 0.00 1.13 2.43 0.16 0.66 114.38 119.07 1ibx h ARG 31 Ca 0.11 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.25 1ibx h ARG 31 Cb 0.40 -0.12 0.00 0.00 -0.42 0.00 0.00 29.97 29.83 1ibx h ARG 31 CO -0.31 0.37 0.00 1.63 -1.51 0.00 0.00 179.97 180.15 1ibx n LYS 32 N -4.91 0.00 -0.28 0.20 5.02 -0.27 -0.40 118.16 117.52 1ibx n LYS 32 Ca 0.22 0.12 0.10 0.00 -2.02 0.00 0.00 58.31 56.72 1ibx n LYS 32 Cb 0.60 -0.96 0.23 0.00 -0.02 0.00 0.00 35.03 34.88 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 1.14 0.93 0.72 0.00 -1.26 0.86 103.07 105.46 1ibx h GLY 33 Ca 0.00 0.03 0.01 0.00 0.00 0.00 0.00 47.33 47.37 1ibx h GLY 33 CO 0.00 -0.34 -0.01 0.00 0.00 0.00 0.00 176.54 176.19 1ibx h LEU 35 N -0.00 0.35 -1.66 0.00 3.38 0.15 -1.86 115.31 115.68 1ibx h LEU 35 Ca 0.02 -0.03 0.01 0.00 0.09 0.00 0.00 57.88 57.96 1ibx h LEU 35 Cb 0.03 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 40.67 1ibx h LEU 35 CO -0.04 0.35 0.24 -0.09 0.09 0.00 0.00 178.44 178.99 1ibx h ARG 36 N 0.39 0.45 0.00 1.13 2.43 -0.42 0.98 114.38 119.34 1ibx h ARG 36 Ca 0.10 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.24 1ibx h ARG 36 Cb 0.12 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.57 1ibx h ARG 36 CO -0.01 0.30 0.00 1.19 -1.51 0.00 0.00 179.97 179.94 1ibx n PHE 37 N -4.48 0.00 -3.50 2.20 3.72 -0.70 -4.93 117.46 109.76 1ibx n PHE 37 Ca 0.03 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.19 1ibx n PHE 37 Cb 0.08 -0.35 0.05 0.00 -0.94 0.00 0.00 39.48 38.33 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 -2.03 -5.08 -1.08 6.02 0.34 -4.99 117.38 109.21 1ibx n GLN 38 Ca 0.12 0.65 -0.32 0.00 -0.01 0.00 0.00 57.00 57.43 1ibx n GLN 38 Cb 0.26 -4.96 -0.17 0.00 1.02 0.00 0.00 30.24 26.40 1ibx n GLN 38 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 1ibx s LEU 39 N -6.03 2.10 1.05 1.08 1.43 -1.26 -5.10 118.68 111.95 1ibx s LEU 39 Ca 0.42 -0.57 -0.16 0.00 -1.03 0.00 0.00 54.13 52.80 1ibx s LEU 39 Cb -0.11 -1.42 0.22 0.00 0.03 0.00 0.00 46.19 44.91 1ibx s LEU 39 CO 0.80 0.14 1.17 -2.16 0.23 0.00 0.00 176.35 176.53 1ibx s PRO 40 N 0.46 0.03 0.00 1.29 0.04 -1.26 -4.84 135.00 130.71 1ibx s PRO 40 Ca -0.16 -0.00 0.00 0.00 0.04 0.00 0.00 61.00 60.88 1ibx s PRO 40 Cb -0.17 -1.74 0.00 0.00 0.04 0.00 0.00 34.50 32.63 1ibx s PRO 40 CO 0.06 -2.89 0.02 -1.91 0.04 0.00 0.00 177.00 172.32 1ibx n GLU 41 N -4.19 0.00 -0.26 4.56 4.07 -1.25 -1.56 120.64 122.00 1ibx n GLU 41 Ca 0.11 0.10 0.06 0.00 -0.06 0.00 0.00 57.16 57.37 1ibx n GLU 41 Cb 0.59 -0.62 0.20 0.00 -0.06 0.00 0.00 31.44 31.56 1ibx n GLU 41 CO 0.00 0.00 0.00 -0.09 -0.06 0.00 0.00 177.13 176.98 1ibx h ARG 42 N 0.00 0.37 -0.20 5.31 2.43 -2.02 -1.66 114.38 118.60 1ibx h ARG 42 Ca 0.00 -0.02 -0.05 0.00 -0.81 0.00 0.00 59.98 59.10 1ibx h ARG 42 Cb 0.00 -0.08 -0.01 0.00 -0.42 0.00 0.00 29.97 29.46 1ibx h ARG 42 CO 0.00 0.25 -0.06 0.78 -1.51 0.00 0.00 179.97 179.43 1ibx h GLY 43 N 0.38 0.43 -4.70 2.80 0.00 -1.98 -3.43 103.07 96.57 1ibx h GLY 43 Ca 0.43 -0.36 -0.69 0.00 0.00 0.00 0.00 47.33 46.71 1ibx h GLY 43 CO -0.45 0.33 -0.88 -0.45 0.00 0.00 0.00 176.54 175.08 1ibx s SER 44 N -6.01 2.97 -0.00 0.19 0.15 -0.60 -4.53 113.70 105.87 1ibx s SER 44 Ca -0.14 -0.47 0.08 0.00 0.70 0.00 0.00 55.95 56.13 1ibx s SER 44 Cb 0.06 -0.43 -0.02 0.00 -1.71 0.00 0.00 66.02 63.92 1ibx s SER 44 CO 0.75 0.30 -0.25 -0.60 1.20 0.00 0.00 173.24 174.64 1ibx s ARG 45 N -0.51 2.06 -0.06 5.44 3.52 0.17 -3.90 118.95 125.67 1ibx s ARG 45 Ca 0.07 -0.96 -0.17 0.00 -0.13 0.00 0.00 55.73 54.54 1ibx s ARG 45 Cb -0.10 -2.06 -0.05 0.00 -1.56 0.00 0.00 34.95 31.18 1ibx s ARG 45 CO -0.00 0.55 0.46 -1.17 -0.81 0.00 0.00 175.30 174.33 1ibx s LEU 46 N -0.83 4.36 0.28 -0.88 1.98 -1.26 0.12 118.68 122.46 1ibx s LEU 46 Ca 0.11 0.90 0.00 0.00 -2.89 0.00 0.00 54.13 52.26 1ibx s LEU 46 Cb -0.10 -2.68 -0.02 0.00 0.66 0.00 0.00 46.19 44.05 1ibx s LEU 46 CO 0.00 0.13 0.30 0.00 -1.89 0.00 0.00 176.35 174.89 1ibx s LEU 48 N -3.24 2.71 -0.07 0.00 1.43 -1.26 -0.72 118.68 117.53 1ibx s LEU 48 Ca 0.36 0.29 -0.02 0.00 -1.03 0.00 0.00 54.13 53.73 1ibx s LEU 48 Cb 0.03 -2.35 -0.01 0.00 0.03 0.00 0.00 46.19 43.89 1ibx s LEU 48 CO 0.19 -2.69 -0.03 0.22 0.23 0.00 0.00 176.35 174.27 1ibx h TYR 49 N -1.61 0.00 0.54 0.29 5.03 -1.86 -2.39 116.97 116.97 1ibx h TYR 49 Ca -0.44 0.00 -0.03 0.00 2.58 0.00 0.00 58.73 60.84 1ibx h TYR 49 Cb 1.24 0.00 0.01 0.00 1.55 0.00 0.00 36.73 39.52 1ibx h TYR 49 CO -1.08 0.00 -0.26 1.49 -1.32 0.00 0.00 178.16 176.99 1ibx h GLU 50 N -0.66 -0.70 0.07 1.82 4.81 -1.89 -3.32 114.58 114.71 1ibx h GLU 50 Ca 0.00 0.05 -0.00 0.00 -0.13 0.00 0.00 59.36 59.27 1ibx h GLU 50 Cb 0.10 0.16 0.00 0.00 0.63 0.00 0.00 28.75 29.64 1ibx h GLU 50 CO 0.00 -0.46 -0.03 -0.44 -0.73 0.00 0.00 179.01 177.34 1ibx h ASP 51 N -0.80 -0.08 -1.02 1.04 3.32 -1.80 -2.88 116.42 114.20 1ibx h ASP 51 Ca -0.07 -0.31 -0.24 0.00 0.02 0.00 0.00 57.03 56.42 1ibx h ASP 51 Cb 0.55 0.02 -0.10 0.00 0.22 0.00 0.00 39.33 40.03 1ibx h ASP 51 CO 0.12 0.28 -0.22 0.61 -1.72 0.00 0.00 179.24 178.31 1ibx n GLY 52 N -0.18 1.13 0.00 2.75 0.00 -0.90 -4.37 105.19 103.63 1ibx n GLY 52 Ca -0.08 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.94 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 -1.88 0.00 -3.82 2.61 5.66 -1.25 -3.12 114.28 112.49 1ibx n THR 53 Ca -0.12 0.34 -0.13 0.00 -3.05 0.00 0.00 64.05 61.09 1ibx n THR 53 Cb 0.46 -0.83 -0.14 0.00 -1.55 0.00 0.00 70.33 68.27 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 -0.60 0.04 -0.23 1.09 -1.05 -1.26 -4.83 118.70 111.86 1ibx s GLU 54 Ca 0.00 0.15 -0.04 0.00 -0.15 0.00 0.00 54.97 54.92 1ibx s GLU 54 Cb 0.00 -0.07 0.08 0.00 -0.44 0.00 0.00 34.13 33.70 1ibx s GLU 54 CO 0.00 -0.07 0.11 -1.17 0.95 0.00 0.00 175.26 175.08 1ibx s LEU 55 N 0.46 0.48 -0.35 1.83 1.98 -0.86 -4.70 118.68 117.52 1ibx s LEU 55 Ca -0.04 -0.94 -0.29 0.00 -2.89 0.00 0.00 54.13 49.97 1ibx s LEU 55 Cb -0.05 -0.31 0.02 0.00 0.66 0.00 0.00 46.19 46.51 1ibx s LEU 55 CO -0.02 -0.39 1.08 0.28 -1.89 0.00 0.00 176.35 175.42 1ibx s THR 56 N 2.11 4.46 0.59 3.68 -1.32 -1.26 -4.53 115.64 119.37 1ibx s THR 56 Ca 0.05 1.65 0.31 0.00 -1.21 0.00 0.00 61.69 62.49 1ibx s THR 56 Cb -0.16 -4.45 0.45 0.00 -1.51 0.00 0.00 72.50 66.83 1ibx s THR 56 CO -0.22 -0.57 1.48 -0.33 -2.21 0.00 0.00 174.62 172.77 1ibx h GLU 57 N 8.28 0.00 0.00 7.08 5.08 -1.97 -2.49 114.58 130.57 1ibx h GLU 57 Ca -0.21 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.15 1ibx h GLU 57 Cb 1.06 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.31 1ibx h GLU 57 CO 1.05 0.00 0.00 -3.47 -1.00 0.00 0.00 179.01 175.59 1ibx n ASP 58 N -3.47 0.00 -4.27 1.42 2.03 -1.26 -3.42 116.55 107.57 1ibx n ASP 58 Ca 0.23 0.95 -0.18 0.00 0.52 0.00 0.00 54.79 56.32 1ibx n ASP 58 Cb 1.42 -0.45 -0.10 0.00 -0.72 0.00 0.00 41.12 41.27 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 -2.79 1.59 0.44 -0.67 5.04 -0.94 -2.55 117.35 117.48 1ibx s TYR 59 Ca 0.00 -1.20 -0.10 0.00 -2.44 0.00 0.00 57.07 53.33 1ibx s TYR 59 Cb 0.00 -0.93 -0.06 0.00 0.35 0.00 0.00 41.96 41.32 1ibx s TYR 59 CO 0.00 -0.34 0.81 -0.06 -1.34 0.00 0.00 175.55 174.63 1ibx s PHE 60 N -3.68 3.49 -0.98 4.97 0.08 -1.26 -4.55 117.98 116.05 1ibx s PHE 60 Ca 0.37 1.08 -0.19 0.00 0.12 0.00 0.00 56.93 58.30 1ibx s PHE 60 Cb 0.07 -2.48 -0.10 0.00 -0.57 0.00 0.00 43.02 39.94 1ibx s PHE 60 CO 0.14 -0.20 2.02 -0.35 -0.10 0.00 0.00 175.22 176.74 1ibx n PRO 61 N -1.57 1.92 -1.91 0.24 -0.04 -1.26 -4.32 135.00 128.06 1ibx n PRO 61 Ca 0.03 -2.06 -0.12 0.00 -0.04 0.00 0.00 63.50 61.30 1ibx n PRO 61 Cb 0.54 -3.02 -0.03 0.00 -0.04 0.00 0.00 33.50 30.95 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 7.00 -3.52 -3.81 3.54 2.88 -1.26 -4.87 113.62 113.58 1ibx n SER 62 Ca 0.50 0.25 -0.28 0.00 -1.33 0.00 0.00 58.87 58.02 1ibx n SER 62 Cb 0.39 -3.15 -0.11 0.00 -0.75 0.00 0.00 64.21 60.59 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 -2.60 1.41 0.07 2.46 3.14 -1.26 -4.89 118.33 116.66 1ibx n VAL 63 Ca -0.13 -4.76 -0.22 0.00 -2.96 0.00 0.00 64.34 56.27 1ibx n VAL 63 Cb 0.51 -2.13 -0.12 0.00 -1.06 0.00 0.00 33.84 31.03 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 5.29 0.63 -0.47 1.45 0.13 -1.93 -3.34 132.00 133.76 1ibx h PRO 64 Ca 0.16 -0.79 0.05 0.00 -0.87 0.00 0.00 66.00 64.56 1ibx h PRO 64 Cb 0.76 0.25 -0.08 0.00 0.13 0.00 0.00 31.00 32.06 1ibx h PRO 64 CO 0.69 1.35 -0.53 -0.44 -0.23 0.00 0.00 178.00 178.84 1ibx h ASP 65 N 0.26 -1.81 -3.81 1.44 3.32 -1.90 -3.40 116.42 110.53 1ibx h ASP 65 Ca -0.17 0.24 -0.22 0.00 0.02 0.00 0.00 57.03 56.90 1ibx h ASP 65 Cb 1.82 0.75 -0.27 0.00 0.22 0.00 0.00 39.33 41.85 1ibx h ASP 65 CO 0.22 -0.36 -0.69 0.54 -1.72 0.00 0.00 179.24 177.23 1ibx s ASN 66 N -4.98 -0.01 -0.65 6.45 4.22 -1.24 -3.73 114.94 114.99 1ibx s ASN 66 Ca -0.13 0.02 0.06 0.00 -2.14 0.00 0.00 52.86 50.66 1ibx s ASN 66 Cb 0.08 0.05 0.21 0.00 1.28 0.00 0.00 41.25 42.87 1ibx s ASN 66 CO 0.58 -0.03 0.60 0.00 -2.04 0.00 0.00 177.10 176.21 1ibx n ALA 67 N 2.98 3.61 -2.55 3.54 0.00 -1.19 -4.83 120.51 122.07 1ibx n ALA 67 Ca -0.13 -4.49 -0.42 0.00 0.00 0.00 0.00 53.44 48.40 1ibx n ALA 67 Cb 0.60 -0.95 -0.00 0.00 0.00 0.00 0.00 19.45 19.09 1ibx n ALA 67 CO 0.00 0.00 0.00 -1.21 0.00 0.00 0.00 177.50 176.29 1ibx s GLU 68 N -1.79 3.90 -0.00 0.00 2.02 -1.26 -4.03 118.70 117.54 1ibx s GLU 68 Ca 0.32 -1.93 -0.26 0.00 0.02 0.00 0.00 54.97 53.11 1ibx s GLU 68 Cb 0.06 -5.52 -0.04 0.00 0.10 0.00 0.00 34.13 28.72 1ibx s GLU 68 CO -0.10 -2.35 0.83 -0.51 0.02 0.00 0.00 175.26 173.15 1ibx s LEU 69 N 4.60 4.38 -0.36 1.80 1.02 -1.26 -2.70 118.68 126.17 1ibx s LEU 69 Ca 0.55 1.46 -0.08 0.00 0.02 0.00 0.00 54.13 56.08 1ibx s LEU 69 Cb 0.04 -3.32 0.04 0.00 0.02 0.00 0.00 46.19 42.97 1ibx s LEU 69 CO 0.08 -0.12 0.15 -0.69 0.02 0.00 0.00 176.35 175.78 1ibx s VAL 70 N 0.58 4.01 -0.06 -1.59 1.01 0.11 -0.14 120.40 124.32 1ibx s VAL 70 Ca 0.43 -1.11 -0.40 0.00 0.00 0.00 0.00 61.98 60.90 1ibx s VAL 70 Cb -0.20 -3.29 -0.19 0.00 0.00 0.00 0.00 36.38 32.70 1ibx s VAL 70 CO 0.24 -0.23 1.28 0.00 0.00 0.00 0.00 175.10 176.38 1ibx n LEU 71 N 4.86 0.85 -3.93 3.92 -0.00 -1.02 -3.63 117.00 118.06 1ibx n LEU 71 Ca -0.12 1.14 -0.31 0.00 -0.00 0.00 0.00 56.01 56.73 1ibx n LEU 71 Cb 0.45 -1.01 -0.15 0.00 -0.00 0.00 0.00 43.42 42.70 1ibx n LEU 71 CO 0.33 -1.39 -0.33 -0.22 -0.00 0.00 0.00 177.39 175.79 1ibx s LEU 72 N 0.84 3.95 -0.57 1.47 1.98 0.12 -3.87 118.68 122.60 1ibx s LEU 72 Ca 0.92 -2.03 0.05 0.00 -2.89 0.00 0.00 54.13 50.17 1ibx s LEU 72 Cb -1.19 -1.39 0.17 0.00 0.66 0.00 0.00 46.19 44.44 1ibx s LEU 72 CO 0.58 -0.39 0.43 0.28 -1.89 0.00 0.00 176.35 175.36 1ibx s THR 73 N 1.08 1.74 0.21 3.68 -1.32 -1.26 0.45 115.64 120.21 1ibx s THR 73 Ca 0.11 -3.55 -0.08 0.00 -1.21 0.00 0.00 61.69 56.97 1ibx s THR 73 Cb -0.19 -2.16 -0.02 0.00 -1.51 0.00 0.00 72.50 68.63 1ibx s THR 73 CO -0.13 -1.11 0.30 -0.22 -2.21 0.00 0.00 174.62 171.25 1ibx s LEU 74 N -0.78 0.81 0.63 9.08 2.96 -1.26 -4.94 118.68 125.18 1ibx s LEU 74 Ca 0.29 -1.07 0.39 0.00 -0.22 0.00 0.00 54.13 53.52 1ibx s LEU 74 Cb -0.01 1.12 2.13 0.00 0.50 0.00 0.00 46.19 49.93 1ibx s LEU 74 CO -0.18 -0.96 2.20 1.23 -1.32 0.00 0.00 176.35 177.31 1ibx h GLY 75 N 2.47 0.00 -2.57 7.98 0.00 -1.98 -3.41 103.07 105.56 1ibx h GLY 75 Ca -0.31 0.00 -0.55 0.00 0.00 0.00 0.00 47.33 46.47 1ibx h GLY 75 CO 0.45 0.00 -0.76 -0.86 0.00 0.00 0.00 176.54 175.37 1ibx s GLN 76 N -4.07 1.49 0.69 4.80 -2.07 -1.26 -5.14 119.66 114.11 1ibx s GLN 76 Ca -0.04 -1.64 -0.10 0.00 -1.82 0.00 0.00 55.36 51.76 1ibx s GLN 76 Cb 0.11 -1.51 0.03 0.00 -1.09 0.00 0.00 33.01 30.55 1ibx s GLN 76 CO 0.36 0.28 1.05 0.00 -1.32 0.00 0.00 175.29 175.66 1ibx s ALA 77 N -2.51 2.98 0.21 2.60 0.00 -1.26 -4.87 121.76 118.92 1ibx s ALA 77 Ca 0.25 -0.52 -0.30 0.00 0.00 0.00 0.00 51.96 51.39 1ibx s ALA 77 Cb -0.04 -2.88 -0.08 0.00 0.00 0.00 0.00 23.12 20.12 1ibx s ALA 77 CO 0.11 -1.14 0.96 -0.46 0.00 0.00 0.00 175.76 175.22 1ibx s TRP 78 N -3.29 3.91 -0.39 0.00 -0.00 -1.18 -5.00 118.94 113.00 1ibx s TRP 78 Ca 0.58 1.87 0.10 0.00 -0.00 0.00 0.00 56.10 58.65 1ibx s TRP 78 Cb -0.11 -3.03 0.31 0.00 -0.00 0.00 0.00 33.47 30.64 1ibx s TRP 78 CO 0.49 0.30 0.68 0.94 -0.00 0.00 0.00 176.95 179.36 1ibx n GLN 79 N 1.76 0.87 -2.86 5.86 7.27 -1.26 -3.95 117.38 125.07 1ibx n GLN 79 Ca -0.01 -3.17 -0.43 0.00 0.07 0.00 0.00 57.00 53.46 1ibx n GLN 79 Cb 0.47 -1.47 -0.04 0.00 2.41 0.00 0.00 30.24 31.62 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 -1.85 1.43 0.00 1.69 0.00 -1.09 -5.04 107.32 102.45 1ibx s GLY 80 Ca 0.37 -1.95 0.00 0.00 0.00 0.00 0.00 44.72 43.14 1ibx s GLY 80 CO -0.10 2.07 0.00 1.57 0.00 0.00 0.00 173.10 176.64