#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 -0.97 4.03 4.32 -1.26 -4.97 117.00 118.15 1ibx n LEU 2 Ca 0.00 -0.40 0.02 0.00 -0.02 0.00 0.00 56.01 55.61 1ibx n LEU 2 Cb 0.00 -0.40 0.15 0.00 -1.62 0.00 0.00 43.42 41.55 1ibx n LEU 2 CO 0.00 -1.83 0.28 1.67 -1.22 0.00 0.00 177.39 176.30 1ibx n GLN 3 N -3.28 1.64 -2.66 3.23 0.00 -1.26 -4.80 117.38 110.25 1ibx n GLN 3 Ca 0.06 -3.25 -0.03 0.00 -0.00 0.00 0.00 57.00 53.78 1ibx n GLN 3 Cb 0.24 -1.48 0.10 0.00 0.00 0.00 0.00 30.24 29.10 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 -0.83 0.20 -2.31 3.69 0.00 -1.26 -5.16 118.16 112.49 1ibx n LYS 4 Ca 0.20 -0.78 -0.26 0.00 0.00 0.00 0.00 58.31 57.48 1ibx n LYS 4 Cb 0.79 -0.18 0.12 0.00 0.00 0.00 0.00 35.03 35.76 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 0.05 1.56 0.24 1.64 0.04 -1.26 -4.62 135.00 132.65 1ibx s PRO 5 Ca 0.18 -0.69 0.07 0.00 0.04 0.00 0.00 61.00 60.60 1ibx s PRO 5 Cb 0.27 -2.16 -0.04 0.00 0.04 0.00 0.00 34.50 32.61 1ibx s PRO 5 CO -0.17 -1.63 0.15 0.21 0.04 0.00 0.00 177.00 175.60 1ibx s LYS 6 N -5.36 2.80 -0.34 4.56 2.20 -0.74 -4.79 119.74 118.07 1ibx s LYS 6 Ca 0.66 -1.09 -0.29 0.00 -0.36 0.00 0.00 55.97 54.89 1ibx s LYS 6 Cb -0.06 -2.50 0.02 0.00 -1.51 0.00 0.00 37.83 33.77 1ibx s LYS 6 CO 0.46 0.41 1.11 -1.54 -0.36 0.00 0.00 175.35 175.44 1ibx s SER 7 N -3.68 6.86 -0.31 1.43 1.04 -1.26 -3.21 113.70 114.57 1ibx s SER 7 Ca 0.32 0.98 -0.03 0.00 0.48 0.00 0.00 55.95 57.71 1ibx s SER 7 Cb -0.08 -2.54 0.11 0.00 0.10 0.00 0.00 66.02 63.61 1ibx s SER 7 CO 0.24 -0.96 0.16 0.54 0.98 0.00 0.00 173.24 174.20 1ibx s VAL 8 N 3.86 -0.05 -0.14 5.02 0.11 -1.23 -3.64 120.40 124.33 1ibx s VAL 8 Ca 0.47 -0.97 -0.29 0.00 -2.93 0.00 0.00 61.98 58.26 1ibx s VAL 8 Cb -0.12 -1.01 -0.01 0.00 -1.53 0.00 0.00 36.38 33.72 1ibx s VAL 8 CO 0.19 -0.77 0.99 -0.54 -3.33 0.00 0.00 175.10 171.63 1ibx s LYS 9 N 1.86 4.37 0.63 1.54 1.02 -1.26 -3.04 119.74 124.86 1ibx s LYS 9 Ca 0.11 1.33 -0.03 0.00 0.02 0.00 0.00 55.97 57.40 1ibx s LYS 9 Cb -0.18 -3.57 0.04 0.00 -0.52 0.00 0.00 37.83 33.61 1ibx s LYS 9 CO -0.27 -0.39 0.91 -1.17 -0.92 0.00 0.00 175.35 173.51 1ibx s LEU 10 N 2.31 3.04 0.15 3.17 0.20 0.22 -3.84 118.68 123.93 1ibx s LEU 10 Ca 0.46 0.30 -0.07 0.00 0.69 0.00 0.00 54.13 55.50 1ibx s LEU 10 Cb -0.17 -3.05 -0.01 0.00 -0.43 0.00 0.00 46.19 42.52 1ibx s LEU 10 CO 0.14 -1.36 0.22 -0.60 -0.29 0.00 0.00 176.35 174.47 1ibx s ARG 11 N -5.02 1.07 0.20 1.98 3.52 0.79 -2.92 118.95 118.56 1ibx s ARG 11 Ca 0.58 -1.21 0.03 0.00 -0.13 0.00 0.00 55.73 55.00 1ibx s ARG 11 Cb -0.11 0.34 -0.05 0.00 -1.56 0.00 0.00 34.95 33.58 1ibx s ARG 11 CO 0.42 -0.37 -0.00 0.00 -0.81 0.00 0.00 175.30 174.54 1ibx s ALA 12 N -3.97 1.57 0.00 6.12 0.00 -1.11 -1.51 121.76 122.86 1ibx s ALA 12 Ca 0.17 -1.67 -0.06 0.00 0.00 0.00 0.00 51.96 50.40 1ibx s ALA 12 Cb 0.04 0.51 -0.02 0.00 0.00 0.00 0.00 23.12 23.65 1ibx s ALA 12 CO -0.01 -0.28 -0.12 1.28 0.00 0.00 0.00 175.76 176.63 1ibx n LEU 13 N -0.32 1.39 -0.31 0.00 4.77 -1.25 -4.64 117.00 116.65 1ibx n LEU 13 Ca -0.06 0.20 -0.12 0.00 -0.03 0.00 0.00 56.01 56.01 1ibx n LEU 13 Cb 0.63 -0.48 -0.10 0.00 -2.33 0.00 0.00 43.42 41.15 1ibx n LEU 13 CO 0.35 -0.59 0.49 -0.09 -1.33 0.00 0.00 177.39 176.22 1ibx h ARG 14 N -0.35 -0.14 -5.81 3.23 2.43 -1.98 -3.38 114.38 108.38 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 0.35 0.03 -0.13 0.00 -0.42 0.00 0.00 29.97 29.80 1ibx h ARG 14 CO 0.00 -0.10 -0.58 0.45 -1.51 0.00 0.00 179.97 178.23 1ibx s SER 15 N -5.27 5.55 -1.09 -3.80 0.15 -1.26 -5.01 113.70 102.95 1ibx s SER 15 Ca -0.13 0.21 -0.23 0.00 0.70 0.00 0.00 55.95 56.51 1ibx s SER 15 Cb 0.10 -1.68 -0.06 0.00 -1.71 0.00 0.00 66.02 62.67 1ibx s SER 15 CO 0.60 0.36 1.90 -2.16 1.20 0.00 0.00 173.24 175.15 1ibx s PRO 16 N -0.76 2.67 0.04 5.44 0.04 -1.26 -4.64 135.00 136.52 1ibx s PRO 16 Ca 0.12 -0.94 -0.08 0.00 0.04 0.00 0.00 61.00 60.14 1ibx s PRO 16 Cb -0.12 -5.21 -0.00 0.00 0.04 0.00 0.00 34.50 29.21 1ibx s PRO 16 CO 0.03 -3.59 0.16 0.50 0.04 0.00 0.00 177.00 174.14 1ibx s ARG 17 N 6.42 0.65 -0.15 4.56 3.52 -1.26 -5.09 118.95 127.60 1ibx s ARG 17 Ca 0.67 -0.65 -0.04 0.00 -0.13 0.00 0.00 55.73 55.58 1ibx s ARG 17 Cb -0.02 0.27 0.05 0.00 -1.56 0.00 0.00 34.95 33.68 1ibx s ARG 17 CO 0.07 -0.18 0.06 -1.59 -0.81 0.00 0.00 175.30 172.86 1ibx s LYS 18 N -2.50 0.25 -0.25 5.12 -2.85 -1.26 -2.76 119.74 115.49 1ibx s LYS 18 Ca -0.06 -0.08 -0.16 0.00 -1.00 0.00 0.00 55.97 54.67 1ibx s LYS 18 Cb -0.01 -1.62 -0.03 0.00 -2.06 0.00 0.00 37.83 34.10 1ibx s LYS 18 CO -0.04 -0.57 0.43 -0.06 0.10 0.00 0.00 175.35 175.21 1ibx s PHE 19 N 2.05 3.29 -0.25 1.78 0.40 -1.15 -4.92 117.98 119.18 1ibx s PHE 19 Ca 0.02 0.55 -0.08 0.00 -0.60 0.00 0.00 56.93 56.82 1ibx s PHE 19 Cb -0.15 -2.61 -0.03 0.00 0.51 0.00 0.00 43.02 40.73 1ibx s PHE 19 CO -0.07 -0.19 0.10 0.20 0.70 0.00 0.00 175.22 175.95 1ibx s GLY 20 N 1.44 1.80 -0.02 4.36 0.00 -1.26 0.70 107.32 114.35 1ibx s GLY 20 Ca 0.18 -1.11 -0.00 0.00 0.00 0.00 0.00 44.72 43.79 1ibx s GLY 20 CO 0.09 0.55 0.03 0.14 0.00 0.00 0.00 173.10 173.91 1ibx s VAL 21 N 1.62 -0.06 -0.74 1.40 1.01 -1.17 -4.94 120.40 117.53 1ibx s VAL 21 Ca 0.06 0.21 -0.14 0.00 0.00 0.00 0.00 61.98 62.11 1ibx s VAL 21 Cb -0.15 -0.08 0.19 0.00 0.00 0.00 0.00 36.38 36.34 1ibx s VAL 21 CO 0.05 0.08 0.68 0.00 0.00 0.00 0.00 175.10 175.91 1ibx s ALA 22 N 1.02 3.94 0.14 5.51 0.00 -1.26 -3.54 121.76 127.56 1ibx s ALA 22 Ca -0.08 -3.09 0.05 0.00 0.00 0.00 0.00 51.96 48.83 1ibx s ALA 22 Cb -0.12 -3.41 -0.04 0.00 0.00 0.00 0.00 23.12 19.55 1ibx s ALA 22 CO -0.03 -2.20 0.07 0.20 0.00 0.00 0.00 175.76 173.81 1ibx s GLY 23 N 2.51 1.81 0.10 0.00 0.00 -1.20 -4.44 107.32 106.11 1ibx s GLY 23 Ca 0.14 -1.19 0.18 0.00 0.00 0.00 0.00 44.72 43.84 1ibx s GLY 23 CO -0.05 -1.19 0.91 -0.09 0.00 0.00 0.00 173.10 172.67 1ibx h ARG 24 N 2.82 0.00 -5.22 2.90 2.43 -1.86 -1.98 114.38 113.47 1ibx h ARG 24 Ca -0.47 0.00 -0.63 0.00 -0.81 0.00 0.00 59.98 58.07 1ibx h ARG 24 Cb 1.19 0.00 -0.14 0.00 -0.42 0.00 0.00 29.97 30.60 1ibx h ARG 24 CO 0.62 0.25 -0.15 0.45 -1.51 0.00 0.00 179.97 179.62 1ibx s SER 25 N -5.75 6.31 0.00 -3.80 0.15 -1.26 -4.82 113.70 104.53 1ibx s SER 25 Ca -0.02 0.33 0.00 0.00 0.70 0.00 0.00 55.95 56.96 1ibx s SER 25 Cb 0.09 -2.24 0.00 0.00 -1.71 0.00 0.00 66.02 62.16 1ibx s SER 25 CO 0.80 -0.24 0.49 0.00 1.20 0.00 0.00 173.24 175.50 1ibx n GLN 27 N -0.64 -0.05 0.34 0.00 7.27 -0.69 0.18 117.38 123.79 1ibx n GLN 27 Ca 0.00 1.32 -0.17 0.00 0.07 0.00 0.00 57.00 58.22 1ibx n GLN 27 Cb 0.00 -2.43 -0.09 0.00 2.41 0.00 0.00 30.24 30.13 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 -0.80 -0.84 3.69 5.08 -1.76 -0.58 114.58 119.37 1ibx h GLU 28 Ca 0.84 0.05 0.20 0.00 -1.00 0.00 0.00 59.36 59.46 1ibx h GLU 28 Cb 2.36 0.18 -0.12 0.00 0.50 0.00 0.00 28.75 31.67 1ibx h GLU 28 CO -0.67 -0.53 0.27 0.28 -1.00 0.00 0.00 179.01 177.36 1ibx h VAL 29 N -0.86 0.44 0.26 3.13 2.07 0.28 -1.41 116.25 120.15 1ibx h VAL 29 Ca -0.09 -0.10 -0.01 0.00 0.82 0.00 0.00 66.70 67.32 1ibx h VAL 29 Cb 0.65 0.11 0.00 0.00 -1.52 0.00 0.00 31.29 30.53 1ibx h VAL 29 CO 0.14 0.05 -0.12 -0.07 0.02 0.00 0.00 177.57 177.59 1ibx h LEU 30 N 0.30 -0.29 -0.83 2.57 -0.00 -1.22 -2.88 115.31 112.96 1ibx h LEU 30 Ca 0.51 -0.20 0.14 0.00 -0.00 0.00 0.00 57.88 58.33 1ibx h LEU 30 Cb 0.96 0.08 -0.14 0.00 -0.00 0.00 0.00 40.66 41.55 1ibx h LEU 30 CO -0.56 0.07 -0.35 -0.09 -0.00 0.00 0.00 178.44 177.51 1ibx h ARG 31 N -0.68 -0.06 0.00 1.13 2.43 -0.05 1.10 114.38 118.24 1ibx h ARG 31 Ca -0.04 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1ibx h ARG 31 Cb 0.47 0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.04 1ibx h ARG 31 CO 0.06 -0.04 0.00 1.63 -1.51 0.00 0.00 179.97 180.11 1ibx n LYS 32 N -5.47 0.00 -0.12 0.20 5.02 -0.81 -0.65 118.16 116.32 1ibx n LYS 32 Ca 0.08 0.12 -0.10 0.00 -2.02 0.00 0.00 58.31 56.39 1ibx n LYS 32 Cb 0.39 -1.06 -0.05 0.00 -0.02 0.00 0.00 35.03 34.29 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 -0.59 -0.55 0.72 0.00 -1.32 -0.49 103.07 100.84 1ibx h GLY 33 Ca 0.00 0.56 0.14 0.00 0.00 0.00 0.00 47.33 48.03 1ibx h GLY 33 CO 0.00 -0.18 -0.24 0.00 0.00 0.00 0.00 176.54 176.12 1ibx h LEU 35 N -0.04 0.78 -1.97 0.00 3.38 0.63 -0.52 115.31 117.57 1ibx h LEU 35 Ca 0.34 -0.02 -0.02 0.00 0.09 0.00 0.00 57.88 58.27 1ibx h LEU 35 Cb 0.56 -0.19 -0.00 0.00 0.09 0.00 0.00 40.66 41.12 1ibx h LEU 35 CO -0.78 0.56 -0.08 -0.09 0.09 0.00 0.00 178.44 178.14 1ibx h ARG 36 N 0.91 0.00 -0.00 1.13 9.65 0.15 -0.08 114.38 126.14 1ibx h ARG 36 Ca 0.26 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 59.14 1ibx h ARG 36 Cb -0.07 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.51 1ibx h ARG 36 CO -0.06 0.08 -0.22 1.19 2.80 0.00 0.00 179.97 183.75 1ibx n PHE 37 N -4.19 0.00 -3.67 2.20 3.01 -0.23 -4.95 117.46 109.63 1ibx n PHE 37 Ca -0.03 0.00 -0.24 0.00 1.01 0.00 0.00 57.45 58.19 1ibx n PHE 37 Cb 0.16 -0.26 0.03 0.00 -0.01 0.00 0.00 39.48 39.41 1ibx n PHE 37 CO 0.00 0.00 0.00 1.04 1.01 0.00 0.00 176.76 178.81 1ibx n GLN 38 N -1.18 -3.16 -4.12 -1.08 1.13 -0.05 -4.97 117.38 103.96 1ibx n GLN 38 Ca 0.10 0.57 -0.32 0.00 -1.94 0.00 0.00 57.00 55.41 1ibx n GLN 38 Cb 0.32 -4.83 -0.16 0.00 0.11 0.00 0.00 30.24 25.68 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 -6.49 1.99 0.99 1.08 1.43 -1.25 -5.07 118.68 111.36 1ibx s LEU 39 Ca 0.21 -0.59 -0.14 0.00 -1.03 0.00 0.00 54.13 52.58 1ibx s LEU 39 Cb -0.06 -1.38 0.18 0.00 0.03 0.00 0.00 46.19 44.96 1ibx s LEU 39 CO 0.83 -0.01 1.13 -2.16 0.23 0.00 0.00 176.35 176.37 1ibx s PRO 40 N 1.32 0.47 0.00 1.29 0.04 -1.26 -4.78 135.00 132.08 1ibx s PRO 40 Ca 0.04 0.23 0.00 0.00 0.04 0.00 0.00 61.00 61.31 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 -0.12 -2.64 0.22 -1.91 0.04 0.00 0.00 177.00 172.59 1ibx n GLU 41 N -4.06 0.00 -0.27 4.56 2.13 -1.25 -0.20 120.64 121.55 1ibx n GLU 41 Ca 0.08 0.09 0.09 0.00 0.66 0.00 0.00 57.16 58.07 1ibx n GLU 41 Cb 0.59 -0.77 0.23 0.00 0.27 0.00 0.00 31.44 31.76 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 0.31 -0.26 5.31 2.43 -2.03 -0.73 114.38 119.41 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 -0.07 -0.01 0.00 -0.42 0.00 0.00 29.97 29.47 1ibx h ARG 42 CO 0.00 0.20 -0.02 0.78 -1.51 0.00 0.00 179.97 179.42 1ibx h GLY 43 N 0.32 0.52 -4.80 2.80 0.00 -1.97 -3.44 103.07 96.50 1ibx h GLY 43 Ca 0.48 -0.40 -0.48 0.00 0.00 0.00 0.00 47.33 46.92 1ibx h GLY 43 CO -0.53 0.37 -0.81 -0.45 0.00 0.00 0.00 176.54 175.12 1ibx s SER 44 N -6.02 1.80 -0.08 0.19 0.15 0.72 -4.68 113.70 105.78 1ibx s SER 44 Ca -0.13 -0.39 0.03 0.00 0.70 0.00 0.00 55.95 56.16 1ibx s SER 44 Cb 0.08 -0.15 0.00 0.00 -1.71 0.00 0.00 66.02 64.24 1ibx s SER 44 CO 0.76 0.11 -0.19 -0.60 1.20 0.00 0.00 173.24 174.52 1ibx s ARG 45 N -0.84 2.36 0.08 5.44 3.52 0.16 -3.76 118.95 125.91 1ibx s ARG 45 Ca 0.04 -0.67 -0.28 0.00 -0.13 0.00 0.00 55.73 54.70 1ibx s ARG 45 Cb -0.07 -1.86 -0.06 0.00 -1.56 0.00 0.00 34.95 31.40 1ibx s ARG 45 CO 0.01 0.14 0.87 -1.17 -0.81 0.00 0.00 175.30 174.34 1ibx s LEU 46 N 0.41 4.48 0.29 -0.88 1.98 -1.26 -1.33 118.68 122.37 1ibx s LEU 46 Ca -0.15 1.64 0.01 0.00 -2.89 0.00 0.00 54.13 52.74 1ibx s LEU 46 Cb -0.16 -3.43 -0.02 0.00 0.66 0.00 0.00 46.19 43.24 1ibx s LEU 46 CO 0.06 -0.02 0.30 0.00 -1.89 0.00 0.00 176.35 174.79 1ibx s LEU 48 N -3.25 2.72 -0.07 0.00 1.43 -1.26 -0.67 118.68 117.59 1ibx s LEU 48 Ca 0.36 0.17 -0.05 0.00 -1.03 0.00 0.00 54.13 53.58 1ibx s LEU 48 Cb 0.03 -2.11 -0.02 0.00 0.03 0.00 0.00 46.19 44.13 1ibx s LEU 48 CO 0.20 -2.93 -0.09 0.00 0.23 0.00 0.00 176.35 173.76 1ibx n TYR 49 N -3.88 0.44 0.02 0.29 4.19 -1.16 -2.57 117.16 114.49 1ibx n TYR 49 Ca 0.17 0.19 -0.07 0.00 3.31 0.00 0.00 57.90 61.50 1ibx n TYR 49 Cb 0.59 -0.49 -0.04 0.00 0.49 0.00 0.00 39.34 39.88 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 -0.48 -0.28 0.04 2.98 4.81 -1.88 -3.31 114.58 116.47 1ibx h GLU 50 Ca 0.00 0.02 -0.20 0.00 -0.13 0.00 0.00 59.36 59.05 1ibx h GLU 50 Cb 0.25 0.06 -0.02 0.00 0.63 0.00 0.00 28.75 29.68 1ibx h GLU 50 CO 0.00 -0.18 -1.07 -0.44 -0.73 0.00 0.00 179.01 176.59 1ibx h ASP 51 N -0.29 0.13 -0.45 1.04 3.32 -1.82 -2.37 116.42 115.98 1ibx h ASP 51 Ca 0.01 -0.73 -0.19 0.00 0.02 0.00 0.00 57.03 56.13 1ibx h ASP 51 Cb 0.31 -0.04 -0.08 0.00 0.22 0.00 0.00 39.33 39.74 1ibx h ASP 51 CO -0.16 1.44 -0.17 0.61 -1.72 0.00 0.00 179.24 179.24 1ibx n GLY 52 N 1.59 0.89 0.00 2.75 0.00 -1.06 -4.17 105.19 105.18 1ibx n GLY 52 Ca -0.25 0.00 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 -2.16 0.00 -3.86 2.61 5.66 -1.26 -4.20 114.28 111.07 1ibx n THR 53 Ca -0.09 1.20 -0.12 0.00 -3.05 0.00 0.00 64.05 61.99 1ibx n THR 53 Cb 0.58 -2.20 -0.13 0.00 -1.55 0.00 0.00 70.33 67.02 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 -1.81 0.07 -0.07 1.09 -1.05 -1.26 -4.90 118.70 110.76 1ibx s GLU 54 Ca 0.00 0.03 -0.03 0.00 -0.15 0.00 0.00 54.97 54.83 1ibx s GLU 54 Cb 0.00 0.03 0.04 0.00 -0.44 0.00 0.00 34.13 33.76 1ibx s GLU 54 CO 0.00 -0.01 0.08 -1.17 0.95 0.00 0.00 175.26 175.11 1ibx s LEU 55 N -0.05 0.16 -0.24 1.83 1.98 -1.19 -4.71 118.68 116.47 1ibx s LEU 55 Ca -0.01 -0.05 -0.15 0.00 -2.89 0.00 0.00 54.13 51.04 1ibx s LEU 55 Cb -0.01 -0.12 -0.04 0.00 0.66 0.00 0.00 46.19 46.68 1ibx s LEU 55 CO 0.00 -0.27 0.36 0.28 -1.89 0.00 0.00 176.35 174.83 1ibx s THR 56 N 2.18 5.21 0.60 3.68 -1.32 -1.26 -4.66 115.64 120.06 1ibx s THR 56 Ca 0.04 0.58 0.29 0.00 -1.21 0.00 0.00 61.69 61.39 1ibx s THR 56 Cb -0.13 -3.69 0.40 0.00 -1.51 0.00 0.00 72.50 67.57 1ibx s THR 56 CO -0.05 0.22 1.62 -0.33 -2.21 0.00 0.00 174.62 173.88 1ibx h GLU 57 N 7.74 0.00 -0.02 7.08 5.08 -1.96 -2.47 114.58 130.04 1ibx h GLU 57 Ca -0.34 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.02 1ibx h GLU 57 Cb 1.16 0.00 -0.00 0.00 0.50 0.00 0.00 28.75 30.41 1ibx h GLU 57 CO 0.68 0.00 -0.04 0.22 -1.00 0.00 0.00 179.01 178.87 1ibx h ASP 58 N 0.00 -0.12 -5.08 1.42 3.58 -1.92 -1.83 116.42 112.47 1ibx h ASP 58 Ca 0.36 0.01 -0.32 0.00 0.42 0.00 0.00 57.03 57.51 1ibx h ASP 58 Cb 2.04 0.05 -0.15 0.00 1.72 0.00 0.00 39.33 42.99 1ibx h ASP 58 CO -0.00 -0.03 -0.60 -0.47 -2.88 0.00 0.00 179.24 175.25 1ibx s TYR 59 N -3.18 1.39 0.47 0.28 5.04 -0.93 -3.06 117.35 117.36 1ibx s TYR 59 Ca -0.01 -1.32 -0.01 0.00 -2.44 0.00 0.00 57.07 53.29 1ibx s TYR 59 Cb 0.01 -0.73 -0.01 0.00 0.35 0.00 0.00 41.96 41.57 1ibx s TYR 59 CO 0.04 -0.52 0.71 -0.06 -1.34 0.00 0.00 175.55 174.38 1ibx s PHE 60 N -3.90 3.29 -1.03 4.97 0.08 -1.26 -4.38 117.98 115.75 1ibx s PHE 60 Ca 0.38 0.37 -0.20 0.00 0.12 0.00 0.00 56.93 57.61 1ibx s PHE 60 Cb 0.07 -2.34 -0.08 0.00 -0.57 0.00 0.00 43.02 40.09 1ibx s PHE 60 CO 0.14 -0.38 1.99 -0.35 -0.10 0.00 0.00 175.22 176.52 1ibx n PRO 61 N -2.16 1.97 -1.67 0.24 -0.04 -1.26 -4.31 135.00 127.77 1ibx n PRO 61 Ca 0.01 -2.21 -0.10 0.00 -0.04 0.00 0.00 63.50 61.16 1ibx n PRO 61 Cb 0.57 -3.15 -0.03 0.00 -0.04 0.00 0.00 33.50 30.85 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 8.02 -2.82 -3.97 3.54 2.88 -1.26 -4.84 113.62 115.16 1ibx n SER 62 Ca 0.50 0.25 -0.32 0.00 -1.33 0.00 0.00 58.87 57.97 1ibx n SER 62 Cb 0.41 -2.64 -0.09 0.00 -0.75 0.00 0.00 64.21 61.14 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 -2.16 2.39 0.10 2.46 3.14 -1.26 -4.87 118.33 118.13 1ibx n VAL 63 Ca -0.10 -5.03 -0.23 0.00 -2.96 0.00 0.00 64.34 56.02 1ibx n VAL 63 Cb 0.41 -2.27 -0.15 0.00 -1.06 0.00 0.00 33.84 30.77 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 5.58 0.47 -0.22 1.45 0.13 -1.93 -3.36 132.00 134.12 1ibx h PRO 64 Ca 0.16 -0.76 0.03 0.00 -0.87 0.00 0.00 66.00 64.56 1ibx h PRO 64 Cb 0.77 0.28 -0.06 0.00 0.13 0.00 0.00 31.00 32.11 1ibx h PRO 64 CO 0.80 1.36 -0.48 -0.44 -0.23 0.00 0.00 178.00 179.01 1ibx h ASP 65 N -0.02 -1.56 -3.23 1.44 5.19 -1.89 -3.42 116.42 112.94 1ibx h ASP 65 Ca -0.20 0.19 -0.34 0.00 -0.62 0.00 0.00 57.03 56.06 1ibx h ASP 65 Cb 1.93 0.62 -0.38 0.00 0.18 0.00 0.00 39.33 41.68 1ibx h ASP 65 CO 0.22 -0.39 -0.70 0.54 -3.12 0.00 0.00 179.24 175.79 1ibx s ASN 66 N -4.64 1.00 -1.11 6.45 2.20 -1.24 -4.01 114.94 113.58 1ibx s ASN 66 Ca -0.13 0.17 -0.12 0.00 -0.94 0.00 0.00 52.86 51.85 1ibx s ASN 66 Cb 0.07 0.01 0.23 0.00 -2.00 0.00 0.00 41.25 39.56 1ibx s ASN 66 CO 0.53 -0.25 1.20 0.00 -2.94 0.00 0.00 177.10 175.64 1ibx s ALA 67 N 2.21 4.37 -1.27 3.54 0.00 -1.24 -4.93 121.76 124.44 1ibx s ALA 67 Ca 0.04 -3.59 -0.17 0.00 0.00 0.00 0.00 51.96 48.24 1ibx s ALA 67 Cb -0.12 -3.78 0.09 0.00 0.00 0.00 0.00 23.12 19.31 1ibx s ALA 67 CO -0.04 -2.44 1.68 -1.21 0.00 0.00 0.00 175.76 173.74 1ibx s GLU 68 N 0.02 3.99 -0.07 0.00 2.02 -1.25 -4.04 118.70 119.37 1ibx s GLU 68 Ca 0.34 -2.07 -0.15 0.00 0.02 0.00 0.00 54.97 53.11 1ibx s GLU 68 Cb -0.07 -5.45 -0.05 0.00 0.10 0.00 0.00 34.13 28.65 1ibx s GLU 68 CO -0.05 -2.18 0.40 -0.51 0.02 0.00 0.00 175.26 172.94 1ibx s LEU 69 N 3.81 4.37 -0.23 1.80 1.02 -1.25 -3.00 118.68 125.20 1ibx s LEU 69 Ca 0.52 0.81 -0.05 0.00 0.02 0.00 0.00 54.13 55.43 1ibx s LEU 69 Cb 0.03 -2.56 -0.01 0.00 0.02 0.00 0.00 46.19 43.67 1ibx s LEU 69 CO 0.06 0.19 -0.01 -0.69 0.02 0.00 0.00 176.35 175.92 1ibx s VAL 70 N -0.26 3.65 0.13 -1.59 1.01 0.15 -0.14 120.40 123.34 1ibx s VAL 70 Ca 0.23 -0.40 -0.35 0.00 0.00 0.00 0.00 61.98 61.46 1ibx s VAL 70 Cb -0.15 -2.67 -0.16 0.00 0.00 0.00 0.00 36.38 33.39 1ibx s VAL 70 CO 0.10 0.40 1.28 0.00 0.00 0.00 0.00 175.10 176.89 1ibx n LEU 71 N 4.81 1.71 -3.93 3.92 -0.00 -0.57 -3.37 117.00 119.57 1ibx n LEU 71 Ca -0.18 1.13 -0.29 0.00 -0.00 0.00 0.00 56.01 56.67 1ibx n LEU 71 Cb 0.51 -1.22 -0.16 0.00 -0.00 0.00 0.00 43.42 42.55 1ibx n LEU 71 CO 0.29 -1.10 -0.44 -0.22 -0.00 0.00 0.00 177.39 175.93 1ibx s LEU 72 N 0.56 1.97 -0.42 1.47 1.98 -0.44 -3.81 118.68 119.99 1ibx s LEU 72 Ca 0.79 -0.81 0.04 0.00 -2.89 0.00 0.00 54.13 51.27 1ibx s LEU 72 Cb -0.89 -1.06 0.17 0.00 0.66 0.00 0.00 46.19 45.07 1ibx s LEU 72 CO 0.49 -0.18 0.40 0.28 -1.89 0.00 0.00 176.35 175.45 1ibx s THR 73 N 1.52 0.08 0.25 3.68 -1.32 -1.26 0.36 115.64 118.94 1ibx s THR 73 Ca -0.01 -2.26 -0.05 0.00 -1.21 0.00 0.00 61.69 58.16 1ibx s THR 73 Cb -0.16 -1.01 -0.02 0.00 -1.51 0.00 0.00 72.50 69.80 1ibx s THR 73 CO -0.08 -1.00 0.33 -0.22 -2.21 0.00 0.00 174.62 171.45 1ibx s LEU 74 N 0.30 0.85 0.64 9.08 0.20 -1.26 -4.98 118.68 123.51 1ibx s LEU 74 Ca 0.31 -1.26 0.37 0.00 0.69 0.00 0.00 54.13 54.25 1ibx s LEU 74 Cb 0.01 1.12 2.04 0.00 -0.43 0.00 0.00 46.19 48.93 1ibx s LEU 74 CO -0.16 -1.05 2.15 1.23 -0.29 0.00 0.00 176.35 178.23 1ibx h GLY 75 N 2.36 0.00 -2.99 7.98 0.00 -2.00 -3.41 103.07 105.01 1ibx h GLY 75 Ca -0.30 0.00 -0.35 0.00 0.00 0.00 0.00 47.33 46.68 1ibx h GLY 75 CO 0.43 0.00 -0.72 -0.86 0.00 0.00 0.00 176.54 175.38 1ibx s GLN 76 N -4.08 1.05 0.72 4.80 -2.07 -1.26 -5.15 119.66 113.67 1ibx s GLN 76 Ca -0.04 -1.40 -0.12 0.00 -1.82 0.00 0.00 55.36 51.98 1ibx s GLN 76 Cb 0.11 -0.69 0.02 0.00 -1.09 0.00 0.00 33.01 31.36 1ibx s GLN 76 CO 0.34 0.10 1.11 0.00 -1.32 0.00 0.00 175.29 175.52 1ibx s ALA 77 N -3.04 2.85 0.27 2.60 0.00 -1.26 -4.85 121.76 118.33 1ibx s ALA 77 Ca 0.15 -0.38 -0.28 0.00 0.00 0.00 0.00 51.96 51.45 1ibx s ALA 77 Cb 0.01 -3.02 -0.09 0.00 0.00 0.00 0.00 23.12 20.01 1ibx s ALA 77 CO 0.01 -1.22 0.93 -0.46 0.00 0.00 0.00 175.76 175.02 1ibx s TRP 78 N -3.38 3.86 -0.42 0.00 -0.11 -1.26 -5.02 118.94 112.62 1ibx s TRP 78 Ca 0.59 1.84 0.06 0.00 1.22 0.00 0.00 56.10 59.80 1ibx s TRP 78 Cb -0.11 -2.94 0.21 0.00 -1.50 0.00 0.00 33.47 29.13 1ibx s TRP 78 CO 0.51 0.37 0.49 0.94 -4.62 0.00 0.00 176.95 174.64 1ibx n GLN 79 N 1.12 0.46 -1.29 5.86 7.27 -1.26 -4.21 117.38 125.33 1ibx n GLN 79 Ca -0.01 -2.97 -0.27 0.00 0.07 0.00 0.00 57.00 53.83 1ibx n GLN 79 Cb 0.48 -1.47 -0.09 0.00 2.41 0.00 0.00 30.24 31.58 1ibx n GLN 79 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1ibx n GLY 80 N 2.23 3.88 0.00 1.69 0.00 -0.89 -5.02 105.19 107.07 1ibx n GLY 80 Ca 0.24 -1.50 0.00 0.00 0.00 0.00 0.00 46.02 44.76 1ibx n GLY 80 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89