#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 -1.97 4.03 4.77 -1.26 -4.79 117.00 117.78 1ibx n LEU 2 Ca 0.00 -0.15 -0.20 0.00 -0.03 0.00 0.00 56.01 55.63 1ibx n LEU 2 Cb 0.00 -0.24 0.12 0.00 -2.33 0.00 0.00 43.42 40.97 1ibx n LEU 2 CO 0.00 -1.64 1.16 1.67 -1.33 0.00 0.00 177.39 177.25 1ibx n GLN 3 N -1.34 2.02 -3.73 3.23 0.00 -1.26 -4.81 117.38 111.49 1ibx n GLN 3 Ca 0.02 -2.32 -0.20 0.00 -0.00 0.00 0.00 57.00 54.50 1ibx n GLN 3 Cb 0.10 -1.91 -0.18 0.00 0.00 0.00 0.00 30.24 28.26 1ibx n GLN 3 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.06 177.27 1ibx s LYS 4 N -2.58 0.18 1.07 3.69 2.20 -1.26 -5.13 119.74 117.92 1ibx s LYS 4 Ca 0.44 0.25 -0.16 0.00 -0.36 0.00 0.00 55.97 56.15 1ibx s LYS 4 Cb 0.37 -0.65 0.23 0.00 -1.51 0.00 0.00 37.83 36.27 1ibx s LYS 4 CO 0.06 -0.30 1.14 -1.25 -0.36 0.00 0.00 175.35 174.65 1ibx s PRO 5 N 1.95 -0.20 0.08 4.03 0.04 -1.26 -4.70 135.00 134.94 1ibx s PRO 5 Ca 0.03 0.07 0.00 0.00 0.04 0.00 0.00 61.00 61.14 1ibx s PRO 5 Cb -0.12 -1.70 -0.04 0.00 0.04 0.00 0.00 34.50 32.67 1ibx s PRO 5 CO -0.04 -3.06 0.22 0.21 0.04 0.00 0.00 177.00 174.38 1ibx s LYS 6 N -5.35 3.44 -0.49 4.56 2.20 -0.90 -4.73 119.74 118.46 1ibx s LYS 6 Ca 0.69 -0.46 -0.27 0.00 -0.36 0.00 0.00 55.97 55.57 1ibx s LYS 6 Cb -0.12 -3.03 0.03 0.00 -1.51 0.00 0.00 37.83 33.21 1ibx s LYS 6 CO 0.55 0.59 1.03 0.45 -0.36 0.00 0.00 175.35 177.62 1ibx s SER 7 N -2.63 6.51 -0.25 1.43 0.15 -1.25 -2.68 113.70 114.98 1ibx s SER 7 Ca 0.35 0.17 -0.04 0.00 0.70 0.00 0.00 55.95 57.13 1ibx s SER 7 Cb -0.13 -2.49 0.09 0.00 -1.71 0.00 0.00 66.02 61.78 1ibx s SER 7 CO 0.28 -1.19 0.11 0.54 1.20 0.00 0.00 173.24 174.18 1ibx s VAL 8 N 4.15 0.02 0.63 4.45 0.11 -1.24 -3.64 120.40 124.87 1ibx s VAL 8 Ca 0.40 -0.60 -0.10 0.00 -2.93 0.00 0.00 61.98 58.74 1ibx s VAL 8 Cb -0.09 -0.90 -0.02 0.00 -1.53 0.00 0.00 36.38 33.83 1ibx s VAL 8 CO 0.27 -0.56 1.02 -0.54 -3.33 0.00 0.00 175.10 171.96 1ibx s LYS 9 N 2.07 3.39 0.38 1.54 1.02 -1.26 -3.24 119.74 123.63 1ibx s LYS 9 Ca 0.06 0.61 0.06 0.00 0.02 0.00 0.00 55.97 56.72 1ibx s LYS 9 Cb -0.16 -2.10 -0.07 0.00 -0.52 0.00 0.00 37.83 34.98 1ibx s LYS 9 CO -0.26 -0.66 0.02 -0.51 -0.92 0.00 0.00 175.35 173.02 1ibx s LEU 10 N -5.18 2.63 0.16 3.17 1.43 0.23 -3.53 118.68 117.59 1ibx s LEU 10 Ca 0.55 -1.36 -0.07 0.00 -1.03 0.00 0.00 54.13 52.22 1ibx s LEU 10 Cb -0.11 -0.73 -0.02 0.00 0.03 0.00 0.00 46.19 45.37 1ibx s LEU 10 CO 0.52 -0.49 0.24 -0.60 0.23 0.00 0.00 176.35 176.25 1ibx s ARG 11 N -3.77 1.13 0.16 1.70 3.52 -0.13 -3.06 118.95 118.50 1ibx s ARG 11 Ca 0.35 -1.26 0.02 0.00 -0.13 0.00 0.00 55.73 54.71 1ibx s ARG 11 Cb 0.09 0.35 -0.05 0.00 -1.56 0.00 0.00 34.95 33.78 1ibx s ARG 11 CO 0.17 -0.40 -0.01 0.00 -0.81 0.00 0.00 175.30 174.25 1ibx s ALA 12 N -4.00 1.31 -0.05 6.12 0.00 -1.11 -1.87 121.76 122.17 1ibx s ALA 12 Ca 0.20 -1.55 -0.09 0.00 0.00 0.00 0.00 51.96 50.51 1ibx s ALA 12 Cb 0.04 0.46 -0.03 0.00 0.00 0.00 0.00 23.12 23.59 1ibx s ALA 12 CO 0.02 -0.29 -0.18 1.28 0.00 0.00 0.00 175.76 176.58 1ibx n LEU 13 N -0.21 1.54 -0.14 0.00 4.77 -1.25 -4.65 117.00 117.05 1ibx n LEU 13 Ca -0.07 0.24 -0.13 0.00 -0.03 0.00 0.00 56.01 56.01 1ibx n LEU 13 Cb 0.63 -0.55 -0.10 0.00 -2.33 0.00 0.00 43.42 41.07 1ibx n LEU 13 CO 0.33 -0.51 0.50 -0.09 -1.33 0.00 0.00 177.39 176.29 1ibx h ARG 14 N -0.52 -0.36 -5.76 3.23 2.43 -1.99 -3.39 114.38 108.02 1ibx h ARG 14 Ca 0.00 0.02 -0.67 0.00 -0.81 0.00 0.00 59.98 58.53 1ibx h ARG 14 Cb 0.52 0.08 -0.12 0.00 -0.42 0.00 0.00 29.97 30.03 1ibx h ARG 14 CO 0.00 -0.24 -0.56 0.45 -1.51 0.00 0.00 179.97 178.11 1ibx s SER 15 N -5.00 5.69 -1.10 -3.80 0.15 -1.26 -5.01 113.70 103.37 1ibx s SER 15 Ca -0.14 0.25 -0.22 0.00 0.70 0.00 0.00 55.95 56.54 1ibx s SER 15 Cb 0.08 -1.75 -0.03 0.00 -1.71 0.00 0.00 66.02 62.61 1ibx s SER 15 CO 0.59 0.36 1.84 -2.16 1.20 0.00 0.00 173.24 175.07 1ibx s PRO 16 N -0.77 2.93 0.03 5.44 0.04 -1.26 -4.57 135.00 136.84 1ibx s PRO 16 Ca 0.12 -1.06 -0.08 0.00 0.04 0.00 0.00 61.00 60.03 1ibx s PRO 16 Cb -0.12 -5.26 -0.00 0.00 0.04 0.00 0.00 34.50 29.16 1ibx s PRO 16 CO 0.03 -3.26 0.15 0.50 0.04 0.00 0.00 177.00 174.46 1ibx s ARG 17 N 6.02 0.63 -0.11 4.56 3.52 -1.26 -5.08 118.95 127.23 1ibx s ARG 17 Ca 0.63 -0.64 -0.04 0.00 -0.13 0.00 0.00 55.73 55.56 1ibx s ARG 17 Cb -0.01 0.26 0.05 0.00 -1.56 0.00 0.00 34.95 33.68 1ibx s ARG 17 CO 0.05 -0.17 0.09 -1.59 -0.81 0.00 0.00 175.30 172.87 1ibx s LYS 18 N -2.42 0.00 -0.21 5.12 -2.85 -1.26 -2.73 119.74 115.39 1ibx s LYS 18 Ca -0.06 0.17 -0.14 0.00 -1.00 0.00 0.00 55.97 54.94 1ibx s LYS 18 Cb -0.02 -1.15 -0.04 0.00 -2.06 0.00 0.00 37.83 34.56 1ibx s LYS 18 CO -0.03 -0.50 0.29 -0.06 0.10 0.00 0.00 175.35 175.15 1ibx s PHE 19 N 2.17 3.37 -0.24 1.78 0.40 -1.17 -4.88 117.98 119.40 1ibx s PHE 19 Ca 0.04 0.47 -0.06 0.00 -0.60 0.00 0.00 56.93 56.78 1ibx s PHE 19 Cb -0.14 -2.40 -0.02 0.00 0.51 0.00 0.00 43.02 40.97 1ibx s PHE 19 CO -0.06 0.06 0.02 0.20 0.70 0.00 0.00 175.22 176.13 1ibx s GLY 20 N 0.95 1.69 -0.04 4.36 0.00 -1.26 0.77 107.32 113.78 1ibx s GLY 20 Ca 0.14 -1.16 -0.02 0.00 0.00 0.00 0.00 44.72 43.69 1ibx s GLY 20 CO 0.06 0.49 0.07 0.14 0.00 0.00 0.00 173.10 173.86 1ibx s VAL 21 N 1.55 -0.11 -0.47 1.40 1.01 -1.20 -4.97 120.40 117.61 1ibx s VAL 21 Ca 0.06 0.35 -0.10 0.00 0.00 0.00 0.00 61.98 62.29 1ibx s VAL 21 Cb -0.15 -0.16 0.12 0.00 0.00 0.00 0.00 36.38 36.19 1ibx s VAL 21 CO 0.00 0.15 0.35 0.00 0.00 0.00 0.00 175.10 175.60 1ibx s ALA 22 N 1.83 3.41 0.20 5.51 0.00 -1.26 -3.71 121.76 127.74 1ibx s ALA 22 Ca 0.00 -2.52 0.11 0.00 0.00 0.00 0.00 51.96 49.56 1ibx s ALA 22 Cb -0.12 -2.85 -0.04 0.00 0.00 0.00 0.00 23.12 20.10 1ibx s ALA 22 CO -0.04 -1.90 -0.22 0.20 0.00 0.00 0.00 175.76 173.80 1ibx s GLY 23 N 2.72 1.72 0.36 0.00 0.00 -1.09 -4.35 107.32 106.68 1ibx s GLY 23 Ca 0.05 -1.64 0.19 0.00 0.00 0.00 0.00 44.72 43.32 1ibx s GLY 23 CO -0.00 -1.67 1.58 -0.09 0.00 0.00 0.00 173.10 172.92 1ibx h ARG 24 N 3.10 0.00 -5.53 2.90 2.43 -1.85 -2.39 114.38 113.05 1ibx h ARG 24 Ca -0.46 0.00 -0.64 0.00 -0.81 0.00 0.00 59.98 58.07 1ibx h ARG 24 Cb 1.21 0.00 -0.14 0.00 -0.42 0.00 0.00 29.97 30.62 1ibx h ARG 24 CO 0.49 0.32 0.34 0.45 -1.51 0.00 0.00 179.97 180.06 1ibx s SER 25 N -6.33 6.31 0.00 -3.80 0.15 -1.26 -4.82 113.70 103.95 1ibx s SER 25 Ca 0.04 -0.50 0.00 0.00 0.70 0.00 0.00 55.95 56.19 1ibx s SER 25 Cb 0.08 -2.37 0.00 0.00 -1.71 0.00 0.00 66.02 62.01 1ibx s SER 25 CO 0.70 -1.04 0.39 0.00 1.20 0.00 0.00 173.24 174.49 1ibx n GLN 27 N -0.44 -0.05 0.52 0.00 7.27 -1.21 0.08 117.38 123.54 1ibx n GLN 27 Ca 0.00 1.22 -0.20 0.00 0.07 0.00 0.00 57.00 58.08 1ibx n GLN 27 Cb 0.00 -2.14 -0.10 0.00 2.41 0.00 0.00 30.24 30.41 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 -1.26 -0.19 3.69 5.08 -1.84 -1.22 114.58 118.83 1ibx h GLU 28 Ca 0.70 0.09 0.04 0.00 -1.00 0.00 0.00 59.36 59.19 1ibx h GLU 28 Cb 1.81 0.29 -0.07 0.00 0.50 0.00 0.00 28.75 31.28 1ibx h GLU 28 CO -0.69 -0.84 -0.50 0.28 -1.00 0.00 0.00 179.01 176.25 1ibx h VAL 29 N -1.33 0.05 -0.50 3.13 2.07 0.24 -1.42 116.25 118.49 1ibx h VAL 29 Ca -0.13 0.00 0.10 0.00 0.82 0.00 0.00 66.70 67.49 1ibx h VAL 29 Cb 1.01 0.05 -0.10 0.00 -1.52 0.00 0.00 31.29 30.73 1ibx h VAL 29 CO 0.22 0.00 -0.13 -0.07 0.02 0.00 0.00 177.57 177.61 1ibx h LEU 30 N -0.52 -0.48 -0.77 2.57 3.38 -1.41 -0.41 115.31 117.67 1ibx h LEU 30 Ca 0.06 0.15 0.17 0.00 0.09 0.00 0.00 57.88 58.35 1ibx h LEU 30 Cb 0.65 0.32 -0.11 0.00 0.09 0.00 0.00 40.66 41.61 1ibx h LEU 30 CO -0.46 -0.17 0.23 -0.09 0.09 0.00 0.00 178.44 178.05 1ibx h ARG 31 N -0.01 0.31 0.00 1.13 2.43 -0.18 0.49 114.38 118.56 1ibx h ARG 31 Ca 0.24 -0.02 0.00 0.00 -0.81 0.00 0.00 59.98 59.39 1ibx h ARG 31 Cb 0.37 -0.07 0.00 0.00 -0.42 0.00 0.00 29.97 29.85 1ibx h ARG 31 CO -0.52 0.20 0.00 1.63 -1.51 0.00 0.00 179.97 179.77 1ibx n LYS 32 N -5.12 0.00 -0.27 0.20 5.02 -0.18 -0.30 118.16 117.51 1ibx n LYS 32 Ca 0.16 0.01 0.03 0.00 -2.02 0.00 0.00 58.31 56.49 1ibx n LYS 32 Cb 0.49 -0.97 0.12 0.00 -0.02 0.00 0.00 35.03 34.65 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 0.65 0.26 0.72 0.00 -1.47 0.14 103.07 103.37 1ibx h GLY 33 Ca 0.00 0.22 0.07 0.00 0.00 0.00 0.00 47.33 47.62 1ibx h GLY 33 CO 0.00 -0.30 -0.11 0.00 0.00 0.00 0.00 176.54 176.13 1ibx h LEU 35 N -0.04 0.51 -1.73 0.00 3.38 0.21 -0.89 115.31 116.75 1ibx h LEU 35 Ca 0.17 -0.01 -0.00 0.00 0.09 0.00 0.00 57.88 58.12 1ibx h LEU 35 Cb 0.29 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 40.91 1ibx h LEU 35 CO -0.37 0.36 0.13 -0.09 0.09 0.00 0.00 178.44 178.56 1ibx h ARG 36 N 0.60 0.31 0.00 1.13 9.65 0.26 0.75 114.38 127.07 1ibx h ARG 36 Ca 0.17 -0.02 0.00 0.00 -1.10 0.00 0.00 59.98 59.03 1ibx h ARG 36 Cb -0.03 -0.07 0.00 0.00 -1.39 0.00 0.00 29.97 28.48 1ibx h ARG 36 CO -0.04 0.23 0.00 1.19 2.80 0.00 0.00 179.97 184.15 1ibx n PHE 37 N -4.48 0.00 -3.64 2.20 3.01 -0.34 -4.91 117.46 109.30 1ibx n PHE 37 Ca 0.00 0.00 -0.20 0.00 1.01 0.00 0.00 57.45 58.26 1ibx n PHE 37 Cb 0.09 -0.46 0.04 0.00 -0.01 0.00 0.00 39.48 39.15 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 -1.46 -5.28 -3.98 -1.08 6.02 0.25 -4.96 117.38 106.90 1ibx n GLN 38 Ca 0.07 0.67 -0.34 0.00 -0.01 0.00 0.00 57.00 57.38 1ibx n GLN 38 Cb 0.26 -5.32 -0.15 0.00 1.02 0.00 0.00 30.24 26.05 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 -6.61 2.65 1.06 1.08 1.43 -1.26 -5.06 118.68 111.97 1ibx s LEU 39 Ca 0.00 -0.49 -0.16 0.00 -1.03 0.00 0.00 54.13 52.46 1ibx s LEU 39 Cb -0.00 -1.65 0.22 0.00 0.03 0.00 0.00 46.19 44.79 1ibx s LEU 39 CO 0.79 -0.02 1.16 -2.16 0.23 0.00 0.00 176.35 176.36 1ibx s PRO 40 N 1.41 -0.06 0.00 1.29 0.04 -1.26 -4.79 135.00 131.63 1ibx s PRO 40 Ca 0.05 0.02 0.00 0.00 0.04 0.00 0.00 61.00 61.11 1ibx s PRO 40 Cb -0.14 -1.72 0.00 0.00 0.04 0.00 0.00 34.50 32.68 1ibx s PRO 40 CO -0.06 -2.96 0.18 -1.91 0.04 0.00 0.00 177.00 172.29 1ibx n GLU 41 N -4.24 0.00 -0.25 4.56 2.13 -1.25 -0.86 120.64 120.73 1ibx n GLU 41 Ca 0.11 0.00 0.06 0.00 0.66 0.00 0.00 57.16 57.99 1ibx n GLU 41 Cb 0.59 -0.66 0.19 0.00 0.27 0.00 0.00 31.44 31.83 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 0.35 -0.40 5.31 2.43 -2.03 -0.92 114.38 119.12 1ibx h ARG 42 Ca 0.00 -0.02 -0.02 0.00 -0.81 0.00 0.00 59.98 59.13 1ibx h ARG 42 Cb 0.00 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.45 1ibx h ARG 42 CO 0.00 0.23 0.17 0.78 -1.51 0.00 0.00 179.97 179.65 1ibx h GLY 43 N 0.36 0.64 -5.13 2.80 0.00 -1.97 -3.43 103.07 96.33 1ibx h GLY 43 Ca 0.42 -0.33 -0.38 0.00 0.00 0.00 0.00 47.33 47.04 1ibx h GLY 43 CO -0.46 0.32 -0.77 -0.45 0.00 0.00 0.00 176.54 175.18 1ibx s SER 44 N -5.82 1.07 -0.06 0.19 0.15 -0.04 -4.67 113.70 104.52 1ibx s SER 44 Ca -0.13 -0.23 0.05 0.00 0.70 0.00 0.00 55.95 56.34 1ibx s SER 44 Cb 0.10 -0.10 -0.01 0.00 -1.71 0.00 0.00 66.02 64.31 1ibx s SER 44 CO 0.75 0.07 -0.22 -0.60 1.20 0.00 0.00 173.24 174.44 1ibx s ARG 45 N -0.45 2.33 0.10 5.44 3.52 0.96 -3.76 118.95 127.09 1ibx s ARG 45 Ca 0.02 -0.78 -0.29 0.00 -0.13 0.00 0.00 55.73 54.55 1ibx s ARG 45 Cb -0.04 -1.94 -0.06 0.00 -1.56 0.00 0.00 34.95 31.34 1ibx s ARG 45 CO -0.00 0.29 0.91 -1.17 -0.81 0.00 0.00 175.30 174.52 1ibx s LEU 46 N 0.03 4.49 0.29 -0.88 1.98 -1.26 -1.99 118.68 121.34 1ibx s LEU 46 Ca -0.07 1.71 0.02 0.00 -2.89 0.00 0.00 54.13 52.90 1ibx s LEU 46 Cb -0.14 -3.50 -0.02 0.00 0.66 0.00 0.00 46.19 43.19 1ibx s LEU 46 CO 0.04 -0.04 0.29 0.00 -1.89 0.00 0.00 176.35 174.76 1ibx n LEU 48 N -0.50 0.00 -0.03 0.00 4.77 -1.26 -1.22 117.00 118.75 1ibx n LEU 48 Ca 0.04 -1.40 -0.02 0.00 -0.03 0.00 0.00 56.01 54.59 1ibx n LEU 48 Cb 0.63 -0.99 -0.01 0.00 -2.33 0.00 0.00 43.42 40.72 1ibx n LEU 48 CO 0.31 -1.47 -0.16 0.22 -1.33 0.00 0.00 177.39 174.96 1ibx h TYR 49 N -1.82 0.00 0.28 -1.77 5.03 -1.89 -2.95 116.97 113.86 1ibx h TYR 49 Ca -0.42 0.00 -0.01 0.00 2.58 0.00 0.00 58.73 60.88 1ibx h TYR 49 Cb 1.16 0.00 -0.01 0.00 1.55 0.00 0.00 36.73 39.43 1ibx h TYR 49 CO 0.00 0.00 -0.22 1.49 -1.32 0.00 0.00 178.16 178.11 1ibx h GLU 50 N -0.49 -0.47 0.09 1.82 4.81 -1.88 -3.33 114.58 115.13 1ibx h GLU 50 Ca 0.00 0.03 -0.13 0.00 -0.13 0.00 0.00 59.36 59.14 1ibx h GLU 50 Cb 0.24 0.11 0.01 0.00 0.63 0.00 0.00 28.75 29.74 1ibx h GLU 50 CO 0.00 -0.31 -0.56 -0.44 -0.73 0.00 0.00 179.01 176.96 1ibx h ASP 51 N -0.49 0.30 -0.74 1.04 3.32 -1.83 -2.54 116.42 115.49 1ibx h ASP 51 Ca -0.04 -0.96 -0.23 0.00 0.02 0.00 0.00 57.03 55.82 1ibx h ASP 51 Cb 0.41 -0.10 -0.09 0.00 0.22 0.00 0.00 39.33 39.77 1ibx h ASP 51 CO 0.00 1.27 -0.21 0.61 -1.72 0.00 0.00 179.24 179.19 1ibx n GLY 52 N 1.65 1.07 0.00 2.75 0.00 -1.11 -4.24 105.19 105.31 1ibx n GLY 52 Ca -0.13 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.89 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 -1.99 0.00 -3.87 2.61 5.66 -1.26 -4.11 114.28 111.32 1ibx n THR 53 Ca -0.11 1.04 -0.12 0.00 -3.05 0.00 0.00 64.05 61.81 1ibx n THR 53 Cb 0.52 -1.94 -0.13 0.00 -1.55 0.00 0.00 70.33 67.24 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 -1.58 0.12 -0.08 1.09 -1.05 -1.26 -4.88 118.70 111.06 1ibx s GLU 54 Ca 0.00 -0.05 -0.03 0.00 -0.15 0.00 0.00 54.97 54.74 1ibx s GLU 54 Cb 0.00 0.05 0.04 0.00 -0.44 0.00 0.00 34.13 33.78 1ibx s GLU 54 CO 0.00 -0.02 0.08 -1.17 0.95 0.00 0.00 175.26 175.10 1ibx s LEU 55 N -0.26 0.17 -0.40 1.83 1.98 -1.13 -4.66 118.68 116.22 1ibx s LEU 55 Ca -0.03 -0.07 -0.18 0.00 -2.89 0.00 0.00 54.13 50.95 1ibx s LEU 55 Cb -0.02 -0.13 0.01 0.00 0.66 0.00 0.00 46.19 46.71 1ibx s LEU 55 CO 0.00 -0.27 0.51 0.28 -1.89 0.00 0.00 176.35 174.98 1ibx s THR 56 N 2.17 5.00 0.58 3.68 -1.32 -1.26 -4.63 115.64 119.85 1ibx s THR 56 Ca 0.04 0.02 0.38 0.00 -1.21 0.00 0.00 61.69 60.93 1ibx s THR 56 Cb -0.13 -4.05 0.56 0.00 -1.51 0.00 0.00 72.50 67.38 1ibx s THR 56 CO -0.05 -0.38 1.55 -0.33 -2.21 0.00 0.00 174.62 173.20 1ibx h GLU 57 N 8.67 0.00 -0.47 7.08 5.08 -1.97 -1.66 114.58 131.30 1ibx h GLU 57 Ca -0.27 0.00 0.05 0.00 -1.00 0.00 0.00 59.36 58.14 1ibx h GLU 57 Cb 1.11 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 30.29 1ibx h GLU 57 CO 0.81 0.00 -0.44 0.22 -1.00 0.00 0.00 179.01 178.60 1ibx h ASP 58 N 0.00 -1.51 -5.49 1.42 3.58 -1.92 -3.21 116.42 109.28 1ibx h ASP 58 Ca 0.66 0.21 -0.21 0.00 0.42 0.00 0.00 57.03 58.12 1ibx h ASP 58 Cb 3.02 0.64 -0.15 0.00 1.72 0.00 0.00 39.33 44.56 1ibx h ASP 58 CO -0.01 -0.26 -0.63 -0.47 -2.88 0.00 0.00 179.24 174.99 1ibx s TYR 59 N -4.98 0.98 0.46 0.28 5.04 -0.63 -3.29 117.35 115.21 1ibx s TYR 59 Ca -0.10 -1.29 -0.16 0.00 -2.44 0.00 0.00 57.07 53.08 1ibx s TYR 59 Cb 0.07 -0.50 -0.08 0.00 0.35 0.00 0.00 41.96 41.79 1ibx s TYR 59 CO 0.47 -0.57 0.91 -0.06 -1.34 0.00 0.00 175.55 174.96 1ibx s PHE 60 N -4.09 3.42 -1.17 4.97 0.08 -1.26 -4.47 117.98 115.45 1ibx s PHE 60 Ca 0.30 1.39 -0.21 0.00 0.12 0.00 0.00 56.93 58.53 1ibx s PHE 60 Cb 0.07 -2.71 -0.02 0.00 -0.57 0.00 0.00 43.02 39.79 1ibx s PHE 60 CO 0.06 -0.22 1.83 -1.25 -0.10 0.00 0.00 175.22 175.54 1ibx s PRO 61 N -3.75 3.07 -1.07 0.24 0.04 -1.26 -4.26 135.00 128.01 1ibx s PRO 61 Ca 0.58 -1.32 -0.12 0.00 0.04 0.00 0.00 61.00 60.17 1ibx s PRO 61 Cb -0.10 -5.33 0.12 0.00 0.04 0.00 0.00 34.50 29.23 1ibx s PRO 61 CO 0.26 -3.21 0.35 -1.13 0.04 0.00 0.00 177.00 173.32 1ibx n SER 62 N 11.95 -1.89 -3.51 6.66 3.41 -1.26 -4.83 113.62 124.14 1ibx n SER 62 Ca 0.45 -0.43 -0.27 0.00 -0.26 0.00 0.00 58.87 58.35 1ibx n SER 62 Cb 0.47 -1.67 -0.10 0.00 -0.26 0.00 0.00 64.21 62.65 1ibx n SER 62 CO 0.00 0.00 0.00 0.55 -0.16 0.00 0.00 175.04 175.43 1ibx n VAL 63 N -3.46 -0.45 -0.04 -3.33 3.14 -1.26 -4.95 118.33 107.98 1ibx n VAL 63 Ca 0.05 -3.83 -0.15 0.00 -2.96 0.00 0.00 64.34 57.46 1ibx n VAL 63 Cb 0.49 -1.80 -0.12 0.00 -1.06 0.00 0.00 33.84 31.34 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 5.48 0.08 -0.59 1.45 0.13 -1.92 -3.37 132.00 133.26 1ibx h PRO 64 Ca 0.23 -0.09 0.06 0.00 -0.87 0.00 0.00 66.00 65.33 1ibx h PRO 64 Cb 0.87 0.03 -0.09 0.00 0.13 0.00 0.00 31.00 31.94 1ibx h PRO 64 CO 0.47 0.92 -0.50 -0.44 -0.23 0.00 0.00 178.00 178.21 1ibx h ASP 65 N -0.72 -1.76 -3.56 1.44 3.32 -1.93 -3.42 116.42 109.79 1ibx h ASP 65 Ca -0.02 0.25 -0.27 0.00 0.02 0.00 0.00 57.03 57.01 1ibx h ASP 65 Cb 0.97 0.75 -0.32 0.00 0.22 0.00 0.00 39.33 40.95 1ibx h ASP 65 CO 0.03 -0.29 -0.69 0.54 -1.72 0.00 0.00 179.24 177.10 1ibx s ASN 66 N -4.95 0.01 -0.78 6.45 2.20 -1.24 -3.88 114.94 112.74 1ibx s ASN 66 Ca -0.12 0.09 0.02 0.00 -0.94 0.00 0.00 52.86 51.92 1ibx s ASN 66 Cb 0.08 0.01 0.20 0.00 -2.00 0.00 0.00 41.25 39.55 1ibx s ASN 66 CO 0.54 -0.10 0.66 0.00 -2.94 0.00 0.00 177.10 175.25 1ibx n ALA 67 N 3.90 3.68 -2.59 3.54 0.00 -1.26 -4.88 120.51 122.90 1ibx n ALA 67 Ca -0.24 -4.59 -0.43 0.00 0.00 0.00 0.00 53.44 48.18 1ibx n ALA 67 Cb 0.53 -1.30 -0.00 0.00 0.00 0.00 0.00 19.45 18.68 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 -1.59 3.93 0.03 0.00 2.02 -1.23 -4.23 118.70 117.63 1ibx s GLU 68 Ca 0.28 -1.90 -0.19 0.00 0.02 0.00 0.00 54.97 53.18 1ibx s GLU 68 Cb -0.03 -5.49 -0.06 0.00 0.10 0.00 0.00 34.13 28.65 1ibx s GLU 68 CO -0.13 -2.23 0.56 -0.51 0.02 0.00 0.00 175.26 172.97 1ibx s LEU 69 N 4.22 4.47 -0.23 1.80 1.02 -1.25 -3.16 118.68 125.55 1ibx s LEU 69 Ca 0.52 1.19 -0.05 0.00 0.02 0.00 0.00 54.13 55.80 1ibx s LEU 69 Cb 0.03 -2.88 -0.02 0.00 0.02 0.00 0.00 46.19 43.34 1ibx s LEU 69 CO 0.05 0.20 0.01 -0.69 0.02 0.00 0.00 176.35 175.94 1ibx s VAL 70 N -0.68 3.87 0.10 -1.59 1.01 -0.36 -0.96 120.40 121.79 1ibx s VAL 70 Ca 0.29 -0.33 -0.36 0.00 0.00 0.00 0.00 61.98 61.58 1ibx s VAL 70 Cb -0.19 -2.78 -0.16 0.00 0.00 0.00 0.00 36.38 33.25 1ibx s VAL 70 CO 0.18 0.39 1.38 0.00 0.00 0.00 0.00 175.10 177.05 1ibx n LEU 71 N 4.71 1.90 -3.89 3.92 -0.00 -0.78 -3.60 117.00 119.27 1ibx n LEU 71 Ca -0.17 1.11 -0.27 0.00 -0.00 0.00 0.00 56.01 56.68 1ibx n LEU 71 Cb 0.51 -1.23 -0.17 0.00 -0.00 0.00 0.00 43.42 42.53 1ibx n LEU 71 CO 0.30 -0.92 -0.43 -0.22 -0.00 0.00 0.00 177.39 176.13 1ibx s LEU 72 N 0.56 1.33 -0.45 1.47 1.98 -0.84 -3.88 118.68 118.85 1ibx s LEU 72 Ca 0.83 -0.45 0.05 0.00 -2.89 0.00 0.00 54.13 51.67 1ibx s LEU 72 Cb -0.90 -0.84 0.18 0.00 0.66 0.00 0.00 46.19 45.28 1ibx s LEU 72 CO 0.45 -0.15 0.50 0.28 -1.89 0.00 0.00 176.35 175.54 1ibx s THR 73 N 1.70 -0.25 0.09 3.68 -1.32 -1.26 -0.03 115.64 118.24 1ibx s THR 73 Ca 0.03 -1.89 -0.08 0.00 -1.21 0.00 0.00 61.69 58.54 1ibx s THR 73 Cb -0.14 -0.71 -0.01 0.00 -1.51 0.00 0.00 72.50 70.14 1ibx s THR 73 CO -0.08 -0.70 0.17 -0.22 -2.21 0.00 0.00 174.62 171.58 1ibx s LEU 74 N 0.46 1.52 0.61 9.08 1.98 -1.26 -4.95 118.68 126.12 1ibx s LEU 74 Ca 0.31 -0.69 0.26 0.00 -2.89 0.00 0.00 54.13 51.13 1ibx s LEU 74 Cb 0.01 0.96 0.99 0.00 0.66 0.00 0.00 46.19 48.81 1ibx s LEU 74 CO -0.13 -0.72 1.40 1.23 -1.89 0.00 0.00 176.35 176.24 1ibx h GLY 75 N 2.79 0.00 -2.74 7.98 0.00 -2.00 -3.38 103.07 105.71 1ibx h GLY 75 Ca -0.34 0.00 -0.48 0.00 0.00 0.00 0.00 47.33 46.51 1ibx h GLY 75 CO 0.57 0.00 -0.75 -0.86 0.00 0.00 0.00 176.54 175.50 1ibx s GLN 76 N -4.45 1.33 0.72 4.80 -2.07 -1.26 -5.14 119.66 113.59 1ibx s GLN 76 Ca -0.03 -1.54 -0.11 0.00 -1.82 0.00 0.00 55.36 51.85 1ibx s GLN 76 Cb 0.14 -1.21 0.03 0.00 -1.09 0.00 0.00 33.01 30.87 1ibx s GLN 76 CO 0.47 0.22 1.11 0.00 -1.32 0.00 0.00 175.29 175.76 1ibx s ALA 77 N -2.68 2.87 0.23 2.60 0.00 -1.26 -4.83 121.76 118.69 1ibx s ALA 77 Ca 0.21 -0.42 -0.26 0.00 0.00 0.00 0.00 51.96 51.49 1ibx s ALA 77 Cb -0.02 -2.99 -0.09 0.00 0.00 0.00 0.00 23.12 20.01 1ibx s ALA 77 CO 0.07 -1.23 0.85 -0.46 0.00 0.00 0.00 175.76 174.99 1ibx s TRP 78 N -3.39 3.84 -0.40 0.00 -0.11 -1.26 -5.01 118.94 112.61 1ibx s TRP 78 Ca 0.59 1.71 0.09 0.00 1.22 0.00 0.00 56.10 59.70 1ibx s TRP 78 Cb -0.11 -2.84 0.27 0.00 -1.50 0.00 0.00 33.47 29.30 1ibx s TRP 78 CO 0.51 0.40 0.62 0.94 -4.62 0.00 0.00 176.95 174.80 1ibx n GLN 79 N 1.17 0.79 -2.95 5.86 7.27 -1.26 -4.19 117.38 124.08 1ibx n GLN 79 Ca -0.02 -3.08 -0.44 0.00 0.07 0.00 0.00 57.00 53.53 1ibx n GLN 79 Cb 0.49 -1.34 -0.02 0.00 2.41 0.00 0.00 30.24 31.78 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 -1.52 2.08 0.00 1.69 0.00 -0.96 -5.01 107.32 103.60 1ibx s GLY 80 Ca 0.35 -2.94 0.27 0.00 0.00 0.00 0.00 44.72 42.40 1ibx s GLY 80 CO -0.11 1.99 1.95 1.57 0.00 0.00 0.00 173.10 178.50