#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 -1.90 -0.89 4.77 -1.26 -4.88 117.00 112.84 1ibx n LEU 2 Ca 0.00 -0.29 -0.18 0.00 -0.03 0.00 0.00 56.01 55.51 1ibx n LEU 2 Cb 0.00 -0.26 0.11 0.00 -2.33 0.00 0.00 43.42 40.94 1ibx n LEU 2 CO 0.00 -1.37 1.11 1.67 -1.33 0.00 0.00 177.39 177.47 1ibx n GLN 3 N -2.44 1.93 -4.14 3.23 0.00 -1.26 -4.89 117.38 109.82 1ibx n GLN 3 Ca 0.04 -2.12 -0.12 0.00 -0.00 0.00 0.00 57.00 54.80 1ibx n GLN 3 Cb 0.15 -1.83 -0.08 0.00 0.00 0.00 0.00 30.24 28.48 1ibx n GLN 3 CO 0.00 0.00 0.00 0.15 0.00 0.00 0.00 177.06 177.21 1ibx s LYS 4 N -2.36 1.36 0.29 3.69 -0.14 -1.26 -5.10 119.74 116.22 1ibx s LYS 4 Ca 0.41 -1.54 -0.29 0.00 -1.36 0.00 0.00 55.97 53.19 1ibx s LYS 4 Cb 0.34 0.34 -0.10 0.00 -1.68 0.00 0.00 37.83 36.73 1ibx s LYS 4 CO 0.06 -0.50 1.17 -1.25 -0.76 0.00 0.00 175.35 174.07 1ibx s PRO 5 N -4.04 4.54 0.16 -1.68 0.04 -1.26 -4.19 135.00 128.58 1ibx s PRO 5 Ca 0.34 1.95 0.09 0.00 0.04 0.00 0.00 61.00 63.42 1ibx s PRO 5 Cb 0.04 -3.15 -0.04 0.00 0.04 0.00 0.00 34.50 31.39 1ibx s PRO 5 CO 0.12 0.07 -0.15 0.21 0.04 0.00 0.00 177.00 177.29 1ibx s LYS 6 N -1.52 1.87 -0.39 4.56 2.20 -1.21 -4.86 119.74 120.39 1ibx s LYS 6 Ca 0.46 -1.30 -0.27 0.00 -0.36 0.00 0.00 55.97 54.51 1ibx s LYS 6 Cb -0.35 -2.08 0.02 0.00 -1.51 0.00 0.00 37.83 33.91 1ibx s LYS 6 CO 0.45 0.44 0.99 -1.12 -0.36 0.00 0.00 175.35 175.75 1ibx s SER 7 N -2.60 6.70 -0.30 1.43 0.01 -1.26 -3.25 113.70 114.43 1ibx s SER 7 Ca 0.22 0.59 -0.03 0.00 1.31 0.00 0.00 55.95 58.04 1ibx s SER 7 Cb -0.09 -2.49 0.11 0.00 0.21 0.00 0.00 66.02 63.75 1ibx s SER 7 CO 0.13 -0.95 0.14 0.54 0.41 0.00 0.00 173.24 173.51 1ibx s VAL 8 N 3.70 -0.07 0.73 3.43 0.11 -1.21 -4.02 120.40 123.07 1ibx s VAL 8 Ca 0.41 -0.83 -0.11 0.00 -2.93 0.00 0.00 61.98 58.52 1ibx s VAL 8 Cb -0.11 -0.99 0.04 0.00 -1.53 0.00 0.00 36.38 33.79 1ibx s VAL 8 CO 0.21 -0.74 1.10 -0.54 -3.33 0.00 0.00 175.10 171.80 1ibx s LYS 9 N 2.02 2.53 0.30 1.54 1.02 -1.26 -2.90 119.74 123.00 1ibx s LYS 9 Ca 0.10 0.27 0.03 0.00 0.02 0.00 0.00 55.97 56.38 1ibx s LYS 9 Cb -0.16 -2.03 -0.06 0.00 -0.52 0.00 0.00 37.83 35.06 1ibx s LYS 9 CO -0.34 -1.21 0.07 -1.17 -0.92 0.00 0.00 175.35 171.79 1ibx s LEU 10 N -5.40 2.02 0.26 3.17 0.20 0.40 -3.27 118.68 116.07 1ibx s LEU 10 Ca 0.59 -1.38 -0.04 0.00 0.69 0.00 0.00 54.13 53.99 1ibx s LEU 10 Cb -0.11 -0.26 -0.02 0.00 -0.43 0.00 0.00 46.19 45.37 1ibx s LEU 10 CO 0.50 -0.64 0.34 -0.60 -0.29 0.00 0.00 176.35 175.65 1ibx s ARG 11 N -3.93 1.54 0.14 1.98 3.52 -0.66 -2.96 118.95 118.57 1ibx s ARG 11 Ca 0.37 -1.58 -0.01 0.00 -0.13 0.00 0.00 55.73 54.38 1ibx s ARG 11 Cb 0.08 0.38 -0.04 0.00 -1.56 0.00 0.00 34.95 33.82 1ibx s ARG 11 CO 0.15 -0.59 0.07 0.00 -0.81 0.00 0.00 175.30 174.12 1ibx s ALA 12 N -3.78 0.83 -0.01 6.12 0.00 -1.05 -2.70 121.76 121.17 1ibx s ALA 12 Ca 0.32 -1.45 -0.07 0.00 0.00 0.00 0.00 51.96 50.76 1ibx s ALA 12 Cb 0.02 0.89 -0.02 0.00 0.00 0.00 0.00 23.12 24.01 1ibx s ALA 12 CO 0.15 -0.50 -0.13 1.28 0.00 0.00 0.00 175.76 176.55 1ibx n LEU 13 N -0.11 1.40 -0.10 0.00 4.77 -1.24 -4.68 117.00 117.04 1ibx n LEU 13 Ca -0.05 0.21 -0.14 0.00 -0.03 0.00 0.00 56.01 56.00 1ibx n LEU 13 Cb 0.64 -0.49 -0.10 0.00 -2.33 0.00 0.00 43.42 41.14 1ibx n LEU 13 CO 0.30 -0.56 0.50 -0.09 -1.33 0.00 0.00 177.39 176.21 1ibx h ARG 14 N -0.38 -0.43 -5.92 3.23 2.43 -1.99 -3.40 114.38 107.91 1ibx h ARG 14 Ca 0.00 0.03 -0.67 0.00 -0.81 0.00 0.00 59.98 58.53 1ibx h ARG 14 Cb 0.38 0.10 -0.13 0.00 -0.42 0.00 0.00 29.97 29.91 1ibx h ARG 14 CO 0.00 -0.29 -0.59 0.45 -1.51 0.00 0.00 179.97 178.04 1ibx s SER 15 N -4.95 5.51 -1.12 -3.80 0.15 -1.26 -5.02 113.70 103.22 1ibx s SER 15 Ca -0.14 0.20 -0.22 0.00 0.70 0.00 0.00 55.95 56.49 1ibx s SER 15 Cb 0.08 -1.60 -0.02 0.00 -1.71 0.00 0.00 66.02 62.77 1ibx s SER 15 CO 0.60 0.36 1.81 -2.16 1.20 0.00 0.00 173.24 175.05 1ibx s PRO 16 N -1.07 3.06 0.03 5.44 0.04 -1.26 -4.56 135.00 136.68 1ibx s PRO 16 Ca 0.15 -1.15 -0.08 0.00 0.04 0.00 0.00 61.00 59.96 1ibx s PRO 16 Cb -0.12 -5.29 -0.00 0.00 0.04 0.00 0.00 34.50 29.13 1ibx s PRO 16 CO 0.05 -3.12 0.16 0.50 0.04 0.00 0.00 177.00 174.63 1ibx s ARG 17 N 5.80 0.62 -0.10 4.56 3.52 -1.26 -5.07 118.95 127.02 1ibx s ARG 17 Ca 0.61 -0.61 -0.03 0.00 -0.13 0.00 0.00 55.73 55.57 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 0.08 -1.59 -0.81 0.00 0.00 175.30 172.86 1ibx s LYS 18 N -2.33 -0.01 -0.11 5.12 -2.85 -1.26 -2.53 119.74 115.77 1ibx s LYS 18 Ca -0.07 0.19 -0.15 0.00 -1.00 0.00 0.00 55.97 54.94 1ibx s LYS 18 Cb -0.02 -1.09 -0.05 0.00 -2.06 0.00 0.00 37.83 34.61 1ibx s LYS 18 CO -0.03 -0.48 0.35 -0.06 0.10 0.00 0.00 175.35 175.23 1ibx s PHE 19 N 2.17 3.55 -0.17 1.78 0.40 -1.15 -4.85 117.98 119.70 1ibx s PHE 19 Ca 0.04 0.76 -0.01 0.00 -0.60 0.00 0.00 56.93 57.12 1ibx s PHE 19 Cb -0.14 -2.35 -0.00 0.00 0.51 0.00 0.00 43.02 41.04 1ibx s PHE 19 CO -0.06 0.36 -0.13 0.20 0.70 0.00 0.00 175.22 176.29 1ibx s GLY 20 N 0.01 1.51 -0.04 4.36 0.00 -1.26 0.15 107.32 112.05 1ibx s GLY 20 Ca 0.20 -1.07 -0.01 0.00 0.00 0.00 0.00 44.72 43.85 1ibx s GLY 20 CO 0.08 0.11 0.07 0.14 0.00 0.00 0.00 173.10 173.50 1ibx s VAL 21 N 0.94 -0.07 -0.76 1.40 1.01 -1.14 -4.97 120.40 116.81 1ibx s VAL 21 Ca -0.02 0.24 -0.05 0.00 0.00 0.00 0.00 61.98 62.15 1ibx s VAL 21 Cb -0.15 -0.14 0.19 0.00 0.00 0.00 0.00 36.38 36.28 1ibx s VAL 21 CO -0.01 0.10 0.62 0.00 0.00 0.00 0.00 175.10 175.80 1ibx s ALA 22 N 1.27 3.90 0.21 5.51 0.00 -1.26 -3.30 121.76 128.09 1ibx s ALA 22 Ca -0.07 -3.47 0.09 0.00 0.00 0.00 0.00 51.96 48.51 1ibx s ALA 22 Cb -0.12 -2.89 -0.04 0.00 0.00 0.00 0.00 23.12 20.06 1ibx s ALA 22 CO -0.04 -2.16 -0.08 0.20 0.00 0.00 0.00 175.76 173.69 1ibx s GLY 23 N 0.70 1.72 0.13 0.00 0.00 -1.20 -4.18 107.32 104.49 1ibx s GLY 23 Ca 0.21 -1.54 0.25 0.00 0.00 0.00 0.00 44.72 43.64 1ibx s GLY 23 CO -0.07 -1.57 1.51 -2.13 0.00 0.00 0.00 173.10 170.84 1ibx n ARG 24 N -0.23 0.25 -2.78 2.90 0.63 -1.26 -3.34 116.66 112.83 1ibx n ARG 24 Ca -0.09 0.12 -0.43 0.00 -0.92 0.00 0.00 57.85 56.53 1ibx n ARG 24 Cb 0.57 -1.70 -0.03 0.00 0.45 0.00 0.00 32.46 31.74 1ibx n ARG 24 CO 0.00 0.00 0.00 0.45 -2.51 0.00 0.00 177.63 175.57 1ibx s SER 25 N -4.17 6.36 0.00 6.15 0.15 -1.26 -4.86 113.70 116.07 1ibx s SER 25 Ca 0.08 -1.30 0.00 0.00 0.70 0.00 0.00 55.95 55.44 1ibx s SER 25 Cb 0.14 -2.46 0.00 0.00 -1.71 0.00 0.00 66.02 61.99 1ibx s SER 25 CO 0.67 -1.40 0.22 0.00 1.20 0.00 0.00 173.24 173.92 1ibx n GLN 27 N -0.41 -0.36 -0.41 0.00 7.27 -1.24 -0.44 117.38 121.78 1ibx n GLN 27 Ca 0.00 1.33 -0.11 0.00 0.07 0.00 0.00 57.00 58.29 1ibx n GLN 27 Cb 0.00 -1.96 -0.09 0.00 2.41 0.00 0.00 30.24 30.59 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 -0.02 -0.26 3.69 5.08 -1.82 0.43 114.58 121.69 1ibx h GLU 28 Ca 0.16 0.00 0.03 0.00 -1.00 0.00 0.00 59.36 58.55 1ibx h GLU 28 Cb 0.38 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.59 1ibx h GLU 28 CO -0.83 -0.01 -0.29 0.28 -1.00 0.00 0.00 179.01 177.16 1ibx h VAL 29 N -0.02 0.00 0.36 3.13 2.07 0.21 0.45 116.25 122.46 1ibx h VAL 29 Ca 0.16 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.68 1ibx h VAL 29 Cb 0.42 0.00 -0.03 0.00 -1.52 0.00 0.00 31.29 30.16 1ibx h VAL 29 CO -0.93 0.00 -0.51 -0.07 0.02 0.00 0.00 177.57 176.08 1ibx h LEU 30 N -0.17 -1.45 -1.41 2.57 3.38 -0.98 -0.64 115.31 116.61 1ibx h LEU 30 Ca 0.04 0.13 0.37 0.00 0.09 0.00 0.00 57.88 58.51 1ibx h LEU 30 Cb 0.29 0.50 -0.11 0.00 0.09 0.00 0.00 40.66 41.43 1ibx h LEU 30 CO -0.33 -0.63 0.78 -0.09 0.09 0.00 0.00 178.44 178.27 1ibx h ARG 31 N -0.91 0.19 0.00 1.13 2.43 0.31 0.50 114.38 118.03 1ibx h ARG 31 Ca -0.04 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 1ibx h ARG 31 Cb 0.83 -0.04 0.00 0.00 -0.42 0.00 0.00 29.97 30.34 1ibx h ARG 31 CO -0.14 0.13 0.00 1.63 -1.51 0.00 0.00 179.97 180.07 1ibx n LYS 32 N -4.65 0.00 -0.32 0.20 5.02 0.15 -1.70 118.16 116.86 1ibx n LYS 32 Ca 0.32 0.00 0.20 0.00 -2.02 0.00 0.00 58.31 56.81 1ibx n LYS 32 Cb 1.22 -0.61 0.39 0.00 -0.02 0.00 0.00 35.03 36.01 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 1.69 0.73 0.72 0.00 -1.23 0.22 103.07 105.20 1ibx h GLY 33 Ca 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 47.33 47.28 1ibx h GLY 33 CO 0.00 -0.51 -0.13 0.00 0.00 0.00 0.00 176.54 175.90 1ibx h LEU 35 N -0.24 0.00 -1.37 0.00 3.38 0.28 -1.60 115.31 115.76 1ibx h LEU 35 Ca 0.03 0.00 0.01 0.00 0.09 0.00 0.00 57.88 58.01 1ibx h LEU 35 Cb 0.28 0.00 -0.03 0.00 0.09 0.00 0.00 40.66 40.99 1ibx h LEU 35 CO -0.10 0.01 0.42 -0.09 0.09 0.00 0.00 178.44 178.77 1ibx h ARG 36 N 0.00 0.83 0.00 1.13 2.43 -0.19 0.55 114.38 119.14 1ibx h ARG 36 Ca -0.00 -0.05 0.00 0.00 -0.81 0.00 0.00 59.98 59.12 1ibx h ARG 36 Cb 0.02 -0.19 0.00 0.00 -0.42 0.00 0.00 29.97 29.38 1ibx h ARG 36 CO 0.00 0.55 0.00 1.19 -1.51 0.00 0.00 179.97 180.21 1ibx n PHE 37 N -4.44 0.00 -3.06 2.20 3.72 -0.61 -4.93 117.46 110.34 1ibx n PHE 37 Ca 0.06 0.00 -0.04 0.00 -0.05 0.00 0.00 57.45 57.42 1ibx n PHE 37 Cb 0.04 -0.22 0.02 0.00 -0.94 0.00 0.00 39.48 38.38 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 -1.22 -1.52 -3.80 -1.08 6.02 0.18 -5.02 117.38 110.94 1ibx n GLN 38 Ca 0.15 1.30 -0.24 0.00 -0.01 0.00 0.00 57.00 58.20 1ibx n GLN 38 Cb 0.20 -5.65 -0.17 0.00 1.02 0.00 0.00 30.24 25.63 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 -4.31 0.76 1.04 1.08 1.43 -1.26 -5.07 118.68 112.36 1ibx s LEU 39 Ca 0.12 -0.20 -0.15 0.00 -1.03 0.00 0.00 54.13 52.88 1ibx s LEU 39 Cb -0.02 -0.54 0.21 0.00 0.03 0.00 0.00 46.19 45.88 1ibx s LEU 39 CO 0.72 -0.19 1.14 -2.16 0.23 0.00 0.00 176.35 176.10 1ibx s PRO 40 N 1.91 0.11 0.00 1.29 0.04 -1.26 -4.79 135.00 132.29 1ibx s PRO 40 Ca 0.04 0.13 0.00 0.00 0.04 0.00 0.00 61.00 61.21 1ibx s PRO 40 Cb -0.13 -1.73 0.00 0.00 0.04 0.00 0.00 34.50 32.68 1ibx s PRO 40 CO -0.06 -2.86 0.28 -1.91 0.04 0.00 0.00 177.00 172.49 1ibx n GLU 41 N -4.20 0.00 -0.23 4.56 2.13 -1.26 -0.95 120.64 120.68 1ibx n GLU 41 Ca 0.09 0.13 0.02 0.00 0.66 0.00 0.00 57.16 58.05 1ibx n GLU 41 Cb 0.59 -0.85 0.14 0.00 0.27 0.00 0.00 31.44 31.58 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 0.50 -0.39 5.31 2.43 -2.03 -1.98 114.38 118.22 1ibx h ARG 42 Ca 0.00 -0.03 -0.01 0.00 -0.81 0.00 0.00 59.98 59.13 1ibx h ARG 42 Cb 0.00 -0.11 -0.02 0.00 -0.42 0.00 0.00 29.97 29.42 1ibx h ARG 42 CO 0.00 0.33 0.20 0.78 -1.51 0.00 0.00 179.97 179.77 1ibx h GLY 43 N 0.51 0.59 -4.92 2.80 0.00 -1.97 -3.43 103.07 96.66 1ibx h GLY 43 Ca 0.35 -0.28 -0.60 0.00 0.00 0.00 0.00 47.33 46.80 1ibx h GLY 43 CO -0.30 0.27 -0.85 -0.45 0.00 0.00 0.00 176.54 175.20 1ibx s SER 44 N -5.72 2.39 -0.13 0.19 0.15 -0.13 -4.49 113.70 105.97 1ibx s SER 44 Ca -0.13 -0.38 0.01 0.00 0.70 0.00 0.00 55.95 56.15 1ibx s SER 44 Cb 0.10 -0.38 -0.01 0.00 -1.71 0.00 0.00 66.02 64.02 1ibx s SER 44 CO 0.74 0.23 -0.16 -0.60 1.20 0.00 0.00 173.24 174.64 1ibx s ARG 45 N -0.34 3.25 0.04 5.44 3.52 0.19 -4.10 118.95 126.95 1ibx s ARG 45 Ca 0.04 -0.75 -0.24 0.00 -0.13 0.00 0.00 55.73 54.65 1ibx s ARG 45 Cb -0.09 -2.55 -0.06 0.00 -1.56 0.00 0.00 34.95 30.69 1ibx s ARG 45 CO 0.00 0.14 0.72 -1.17 -0.81 0.00 0.00 175.30 174.18 1ibx s LEU 46 N 0.51 4.46 0.29 -0.88 1.98 -1.26 -2.55 118.68 121.22 1ibx s LEU 46 Ca -0.11 1.39 0.02 0.00 -2.89 0.00 0.00 54.13 52.54 1ibx s LEU 46 Cb -0.16 -3.15 -0.03 0.00 0.66 0.00 0.00 46.19 43.51 1ibx s LEU 46 CO 0.04 0.06 0.28 0.00 -1.89 0.00 0.00 176.35 174.84 1ibx n LEU 48 N -0.48 0.00 -0.04 0.00 4.77 -1.26 -1.81 117.00 118.17 1ibx n LEU 48 Ca 0.04 -1.44 -0.03 0.00 -0.03 0.00 0.00 56.01 54.56 1ibx n LEU 48 Cb 0.63 -1.01 -0.01 0.00 -2.33 0.00 0.00 43.42 40.71 1ibx n LEU 48 CO 0.31 -1.46 -0.20 0.22 -1.33 0.00 0.00 177.39 174.93 1ibx h TYR 49 N -1.79 0.00 0.20 -1.77 5.03 -1.93 -2.86 116.97 113.84 1ibx h TYR 49 Ca -0.43 0.00 -0.00 0.00 2.58 0.00 0.00 58.73 60.88 1ibx h TYR 49 Cb 1.18 0.00 -0.01 0.00 1.55 0.00 0.00 36.73 39.44 1ibx h TYR 49 CO 0.00 0.00 -0.23 1.49 -1.32 0.00 0.00 178.16 178.10 1ibx h GLU 50 N -0.60 -0.42 0.07 1.82 4.81 -1.91 -3.29 114.58 115.05 1ibx h GLU 50 Ca 0.00 0.03 -0.15 0.00 -0.13 0.00 0.00 59.36 59.11 1ibx h GLU 50 Cb 0.29 0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.77 1ibx h GLU 50 CO 0.00 -0.28 -0.74 -0.44 -0.73 0.00 0.00 179.01 176.82 1ibx h ASP 51 N -0.44 0.22 -0.57 1.04 3.32 -1.82 -2.76 116.42 115.41 1ibx h ASP 51 Ca -0.02 -0.88 -0.20 0.00 0.02 0.00 0.00 57.03 55.94 1ibx h ASP 51 Cb 0.39 -0.07 -0.08 0.00 0.22 0.00 0.00 39.33 39.79 1ibx h ASP 51 CO -0.05 1.33 -0.18 0.61 -1.72 0.00 0.00 179.24 179.23 1ibx n GLY 52 N 1.63 0.94 0.00 2.75 0.00 -1.08 -4.06 105.19 105.37 1ibx n GLY 52 Ca -0.18 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.84 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 -2.04 0.00 -3.81 2.61 5.66 -1.25 -3.45 114.28 112.00 1ibx n THR 53 Ca -0.10 1.11 -0.13 0.00 -3.05 0.00 0.00 64.05 61.88 1ibx n THR 53 Cb 0.54 -2.06 -0.14 0.00 -1.55 0.00 0.00 70.33 67.12 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 -1.69 0.04 -0.22 1.09 -1.05 -1.26 -4.75 118.70 110.86 1ibx s GLU 54 Ca 0.00 0.17 -0.03 0.00 -0.15 0.00 0.00 54.97 54.96 1ibx s GLU 54 Cb 0.00 -0.09 0.07 0.00 -0.44 0.00 0.00 34.13 33.67 1ibx s GLU 54 CO 0.00 -0.08 0.05 -1.17 0.95 0.00 0.00 175.26 175.01 1ibx s LEU 55 N 0.55 1.34 -0.09 1.83 1.98 -1.06 -4.71 118.68 118.52 1ibx s LEU 55 Ca -0.04 -0.99 -0.25 0.00 -2.89 0.00 0.00 54.13 49.95 1ibx s LEU 55 Cb -0.06 -0.63 -0.03 0.00 0.66 0.00 0.00 46.19 46.13 1ibx s LEU 55 CO -0.02 -0.33 0.78 0.28 -1.89 0.00 0.00 176.35 175.17 1ibx s THR 56 N 1.83 4.97 0.61 3.68 -1.32 -1.26 -4.60 115.64 119.55 1ibx s THR 56 Ca 0.01 1.59 0.31 0.00 -1.21 0.00 0.00 61.69 62.39 1ibx s THR 56 Cb -0.17 -4.11 0.36 0.00 -1.51 0.00 0.00 72.50 67.07 1ibx s THR 56 CO -0.13 0.17 2.05 -0.33 -2.21 0.00 0.00 174.62 174.17 1ibx h GLU 57 N 6.96 0.00 0.15 7.08 5.08 -1.97 -2.74 114.58 129.14 1ibx h GLU 57 Ca -0.37 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.00 1ibx h GLU 57 Cb 1.18 0.00 -0.05 0.00 0.50 0.00 0.00 28.75 30.38 1ibx h GLU 57 CO 0.78 0.00 -0.53 0.22 -1.00 0.00 0.00 179.01 178.48 1ibx h ASP 58 N 0.00 -1.59 -5.48 1.42 3.58 -1.94 -3.29 116.42 109.12 1ibx h ASP 58 Ca 0.08 0.16 -0.31 0.00 0.42 0.00 0.00 57.03 57.38 1ibx h ASP 58 Cb 0.60 0.58 -0.14 0.00 1.72 0.00 0.00 39.33 42.08 1ibx h ASP 58 CO -0.00 -0.57 -0.59 -0.47 -2.88 0.00 0.00 179.24 174.73 1ibx s TYR 59 N -5.78 1.36 0.33 0.28 5.04 -1.04 -3.98 117.35 113.56 1ibx s TYR 59 Ca -0.17 -1.42 0.01 0.00 -2.44 0.00 0.00 57.07 53.05 1ibx s TYR 59 Cb 0.06 -0.65 -0.03 0.00 0.35 0.00 0.00 41.96 41.68 1ibx s TYR 59 CO 0.61 -0.65 0.52 -0.06 -1.34 0.00 0.00 175.55 174.63 1ibx s PHE 60 N -3.92 3.49 -1.09 4.97 0.08 -1.26 -4.40 117.98 115.84 1ibx s PHE 60 Ca 0.39 0.31 -0.18 0.00 0.12 0.00 0.00 56.93 57.57 1ibx s PHE 60 Cb 0.06 -1.86 -0.07 0.00 -0.57 0.00 0.00 43.02 40.58 1ibx s PHE 60 CO 0.16 0.17 2.05 -0.35 -0.10 0.00 0.00 175.22 177.15 1ibx n PRO 61 N -1.67 2.13 -2.60 0.24 -0.04 -1.26 -4.38 135.00 127.41 1ibx n PRO 61 Ca -0.05 -2.22 -0.10 0.00 -0.04 0.00 0.00 63.50 61.08 1ibx n PRO 61 Cb 0.56 -3.11 -0.01 0.00 -0.04 0.00 0.00 33.50 30.90 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 7.09 -2.93 -3.88 3.54 2.88 -1.26 -4.86 113.62 114.20 1ibx n SER 62 Ca 0.51 0.20 -0.28 0.00 -1.33 0.00 0.00 58.87 57.96 1ibx n SER 62 Cb 0.40 -2.53 -0.12 0.00 -0.75 0.00 0.00 64.21 61.21 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 -3.18 1.68 0.05 2.46 3.14 -1.26 -4.89 118.33 116.33 1ibx n VAL 63 Ca -0.08 -4.89 -0.21 0.00 -2.96 0.00 0.00 64.34 56.20 1ibx n VAL 63 Cb 0.57 -2.19 -0.12 0.00 -1.06 0.00 0.00 33.84 31.04 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 5.32 0.62 -0.14 1.45 0.13 -1.95 -3.35 132.00 134.09 1ibx h PRO 64 Ca 0.15 -0.74 0.03 0.00 -0.87 0.00 0.00 66.00 64.57 1ibx h PRO 64 Cb 0.75 0.22 -0.06 0.00 0.13 0.00 0.00 31.00 32.04 1ibx h PRO 64 CO 0.72 1.32 -0.48 -0.44 -0.23 0.00 0.00 178.00 178.89 1ibx h ASP 65 N 0.26 -1.54 -4.01 1.44 3.32 -1.90 -3.44 116.42 110.55 1ibx h ASP 65 Ca -0.14 0.18 -0.21 0.00 0.02 0.00 0.00 57.03 56.88 1ibx h ASP 65 Cb 1.72 0.60 -0.26 0.00 0.22 0.00 0.00 39.33 41.61 1ibx h ASP 65 CO 0.20 -0.42 -0.67 0.54 -1.72 0.00 0.00 179.24 177.17 1ibx s ASN 66 N -4.60 0.01 -0.65 6.45 2.20 -1.26 -4.38 114.94 112.71 1ibx s ASN 66 Ca -0.14 -0.04 0.06 0.00 -0.94 0.00 0.00 52.86 51.80 1ibx s ASN 66 Cb 0.06 0.09 0.22 0.00 -2.00 0.00 0.00 41.25 39.62 1ibx s ASN 66 CO 0.54 -0.08 0.63 0.00 -2.94 0.00 0.00 177.10 175.25 1ibx n ALA 67 N 2.73 3.73 -2.84 3.54 0.00 -1.26 -4.85 120.51 121.56 1ibx n ALA 67 Ca -0.15 -4.59 -0.43 0.00 0.00 0.00 0.00 53.44 48.27 1ibx n ALA 67 Cb 0.59 -0.94 -0.03 0.00 0.00 0.00 0.00 19.45 19.06 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 -1.97 3.45 -0.10 0.00 2.02 -1.20 -4.13 118.70 116.76 1ibx s GLU 68 Ca 0.34 -1.36 -0.13 0.00 0.02 0.00 0.00 54.97 53.84 1ibx s GLU 68 Cb 0.07 -4.77 -0.05 0.00 0.10 0.00 0.00 34.13 29.48 1ibx s GLU 68 CO -0.08 -1.86 0.30 -0.51 0.02 0.00 0.00 175.26 173.13 1ibx s LEU 69 N 3.50 4.36 -0.35 1.80 2.01 -1.26 -3.71 118.68 125.04 1ibx s LEU 69 Ca 0.32 0.66 -0.14 0.00 0.01 0.00 0.00 54.13 54.98 1ibx s LEU 69 Cb -0.08 -2.38 -0.01 0.00 0.01 0.00 0.00 46.19 43.73 1ibx s LEU 69 CO -0.03 0.25 0.31 -0.69 1.01 0.00 0.00 176.35 177.19 1ibx s VAL 70 N -0.41 5.22 0.16 -1.59 1.01 -0.75 -1.66 120.40 122.39 1ibx s VAL 70 Ca 0.19 -0.10 -0.34 0.00 0.00 0.00 0.00 61.98 61.72 1ibx s VAL 70 Cb -0.14 -3.79 -0.15 0.00 0.00 0.00 0.00 36.38 32.31 1ibx s VAL 70 CO 0.07 -0.07 1.41 0.00 0.00 0.00 0.00 175.10 176.51 1ibx n LEU 71 N 5.26 2.44 -3.72 3.92 -0.00 -1.10 -3.83 117.00 119.97 1ibx n LEU 71 Ca -0.11 1.12 -0.19 0.00 -0.00 0.00 0.00 56.01 56.83 1ibx n LEU 71 Cb 0.49 -1.33 -0.17 0.00 -0.00 0.00 0.00 43.42 42.41 1ibx n LEU 71 CO 0.39 -0.71 -0.35 -0.22 -0.00 0.00 0.00 177.39 176.50 1ibx s LEU 72 N 0.57 0.47 -0.49 1.47 0.20 -1.06 -3.69 118.68 116.16 1ibx s LEU 72 Ca 0.77 0.04 0.04 0.00 0.69 0.00 0.00 54.13 55.67 1ibx s LEU 72 Cb -0.78 -0.19 0.17 0.00 -0.43 0.00 0.00 46.19 44.96 1ibx s LEU 72 CO 0.45 -0.21 0.37 0.28 -0.29 0.00 0.00 176.35 176.96 1ibx s THR 73 N 1.84 1.06 0.30 3.68 -1.32 -1.26 0.55 115.64 120.49 1ibx s THR 73 Ca 0.01 -3.06 -0.03 0.00 -1.21 0.00 0.00 61.69 57.41 1ibx s THR 73 Cb -0.12 -1.72 -0.01 0.00 -1.51 0.00 0.00 72.50 69.14 1ibx s THR 73 CO -0.03 -1.16 0.38 -0.22 -2.21 0.00 0.00 174.62 171.39 1ibx s LEU 74 N -0.31 1.03 0.27 9.08 2.96 -1.26 -4.93 118.68 125.52 1ibx s LEU 74 Ca 0.30 -1.41 0.24 0.00 -0.22 0.00 0.00 54.13 53.04 1ibx s LEU 74 Cb -0.00 1.19 0.99 0.00 0.50 0.00 0.00 46.19 48.86 1ibx s LEU 74 CO -0.18 -1.15 1.73 0.61 -1.32 0.00 0.00 176.35 176.03 1ibx n GLY 75 N -0.49 -1.31 3.55 7.98 0.00 -1.26 -4.73 105.19 108.93 1ibx n GLY 75 Ca 0.02 0.09 -0.24 0.00 0.00 0.00 0.00 46.02 45.88 1ibx n GLY 75 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1ibx s GLN 76 N -3.32 1.98 0.61 1.61 -2.07 -1.26 -5.13 119.66 112.08 1ibx s GLN 76 Ca 0.04 -1.51 -0.06 0.00 -1.82 0.00 0.00 55.36 52.02 1ibx s GLN 76 Cb 0.09 -2.01 0.02 0.00 -1.09 0.00 0.00 33.01 30.02 1ibx s GLN 76 CO 0.41 0.37 0.92 0.00 -1.32 0.00 0.00 175.29 175.67 1ibx s ALA 77 N -2.20 3.28 0.25 2.60 0.00 -1.26 -4.92 121.76 119.51 1ibx s ALA 77 Ca 0.29 -0.73 -0.27 0.00 0.00 0.00 0.00 51.96 51.25 1ibx s ALA 77 Cb -0.07 -2.61 -0.09 0.00 0.00 0.00 0.00 23.12 20.36 1ibx s ALA 77 CO 0.16 -0.88 0.89 -0.46 0.00 0.00 0.00 175.76 175.47 1ibx s TRP 78 N -3.03 3.84 -0.39 0.00 -0.00 -1.22 -5.01 118.94 113.12 1ibx s TRP 78 Ca 0.55 1.76 0.08 0.00 -0.00 0.00 0.00 56.10 58.49 1ibx s TRP 78 Cb -0.11 -2.88 0.26 0.00 -0.00 0.00 0.00 33.47 30.75 1ibx s TRP 78 CO 0.45 0.37 0.57 0.94 -0.00 0.00 0.00 176.95 179.28 1ibx n GLN 79 N 1.11 0.75 -2.44 5.86 7.27 -1.26 -3.88 117.38 124.80 1ibx n GLN 79 Ca -0.01 -3.16 -0.43 0.00 0.07 0.00 0.00 57.00 53.47 1ibx n GLN 79 Cb 0.49 -1.29 0.00 0.00 2.41 0.00 0.00 30.24 31.85 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 1.27 2.94 0.28 1.69 0.00 -1.04 -5.03 105.19 105.30 1ibx n GLY 80 Ca 0.21 -1.51 0.15 0.00 0.00 0.00 0.00 46.02 44.87 1ibx n GLY 80 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74