#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 -1.86 4.03 4.32 -1.26 -4.89 117.00 117.34 1ibx n LEU 2 Ca 0.00 -0.29 -0.20 0.00 -0.02 0.00 0.00 56.01 55.50 1ibx n LEU 2 Cb 0.00 -0.35 0.15 0.00 -1.62 0.00 0.00 43.42 41.59 1ibx n LEU 2 CO 0.00 -1.93 0.99 1.67 -1.22 0.00 0.00 177.39 176.90 1ibx n GLN 3 N -2.85 2.36 -3.93 3.23 0.00 -1.26 -4.85 117.38 110.08 1ibx n GLN 3 Ca 0.05 -3.27 -0.31 0.00 -0.00 0.00 0.00 57.00 53.47 1ibx n GLN 3 Cb 0.20 -2.09 -0.15 0.00 0.00 0.00 0.00 30.24 28.20 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 -3.44 1.29 0.91 3.69 1.02 -1.26 -5.11 119.74 116.84 1ibx s LYS 4 Ca 0.54 -1.70 -0.12 0.00 0.02 0.00 0.00 55.97 54.70 1ibx s LYS 4 Cb 0.45 -2.85 0.13 0.00 -0.52 0.00 0.00 37.83 35.05 1ibx s LYS 4 CO 0.03 -0.97 1.12 -1.25 -0.92 0.00 0.00 175.35 173.36 1ibx s PRO 5 N 1.01 1.18 -0.04 -1.68 0.04 -1.26 -4.83 135.00 129.43 1ibx s PRO 5 Ca 0.11 0.45 -0.02 0.00 0.04 0.00 0.00 61.00 61.58 1ibx s PRO 5 Cb -0.19 -1.83 -0.04 0.00 0.04 0.00 0.00 34.50 32.48 1ibx s PRO 5 CO -0.12 -2.20 0.10 0.21 0.04 0.00 0.00 177.00 175.03 1ibx s LYS 6 N -5.16 3.19 -0.26 4.56 2.20 -1.19 -4.84 119.74 118.25 1ibx s LYS 6 Ca 0.63 -0.38 -0.28 0.00 -0.36 0.00 0.00 55.97 55.59 1ibx s LYS 6 Cb -0.16 -2.96 0.01 0.00 -1.51 0.00 0.00 37.83 33.21 1ibx s LYS 6 CO 0.55 0.69 0.99 -1.54 -0.36 0.00 0.00 175.35 175.67 1ibx s SER 7 N -1.52 6.97 -0.15 1.43 1.04 -1.26 -3.15 113.70 117.06 1ibx s SER 7 Ca 0.21 1.16 -0.04 0.00 0.48 0.00 0.00 55.95 57.76 1ibx s SER 7 Cb -0.12 -2.51 0.06 0.00 0.10 0.00 0.00 66.02 63.55 1ibx s SER 7 CO 0.11 -0.69 0.09 0.54 0.98 0.00 0.00 173.24 174.27 1ibx s VAL 8 N 3.24 -0.11 -0.24 5.02 0.11 -1.01 -3.92 120.40 123.49 1ibx s VAL 8 Ca 0.42 -0.05 -0.18 0.00 -2.93 0.00 0.00 61.98 59.23 1ibx s VAL 8 Cb -0.14 -0.50 -0.03 0.00 -1.53 0.00 0.00 36.38 34.18 1ibx s VAL 8 CO 0.09 -0.19 0.53 -0.54 -3.33 0.00 0.00 175.10 171.67 1ibx s LYS 9 N 2.16 4.12 0.61 1.54 1.02 -1.26 -2.17 119.74 125.77 1ibx s LYS 9 Ca 0.03 0.39 -0.03 0.00 0.02 0.00 0.00 55.97 56.38 1ibx s LYS 9 Cb -0.15 -3.62 0.04 0.00 -0.52 0.00 0.00 37.83 33.58 1ibx s LYS 9 CO -0.08 -0.28 0.88 -1.17 -0.92 0.00 0.00 175.35 173.78 1ibx s LEU 10 N 2.07 3.10 0.13 3.17 0.20 0.14 -3.74 118.68 123.76 1ibx s LEU 10 Ca 0.23 0.29 -0.07 0.00 0.69 0.00 0.00 54.13 55.27 1ibx s LEU 10 Cb -0.16 -3.07 -0.01 0.00 -0.43 0.00 0.00 46.19 42.53 1ibx s LEU 10 CO 0.09 -1.29 0.21 -0.60 -0.29 0.00 0.00 176.35 174.46 1ibx s ARG 11 N -4.98 1.01 0.18 1.98 3.52 0.58 -2.82 118.95 118.43 1ibx s ARG 11 Ca 0.57 -1.16 0.04 0.00 -0.13 0.00 0.00 55.73 55.06 1ibx s ARG 11 Cb -0.10 0.34 -0.05 0.00 -1.56 0.00 0.00 34.95 33.58 1ibx s ARG 11 CO 0.42 -0.34 -0.06 0.00 -0.81 0.00 0.00 175.30 174.51 1ibx s ALA 12 N -3.95 1.62 -0.08 6.12 0.00 -1.07 -1.64 121.76 122.76 1ibx s ALA 12 Ca 0.14 -1.61 -0.11 0.00 0.00 0.00 0.00 51.96 50.38 1ibx s ALA 12 Cb 0.05 0.23 -0.04 0.00 0.00 0.00 0.00 23.12 23.36 1ibx s ALA 12 CO -0.03 -0.16 -0.22 1.28 0.00 0.00 0.00 175.76 176.63 1ibx n LEU 13 N -0.29 1.62 -0.28 0.00 4.77 -1.25 -4.59 117.00 116.98 1ibx n LEU 13 Ca -0.08 0.26 -0.12 0.00 -0.03 0.00 0.00 56.01 56.04 1ibx n LEU 13 Cb 0.62 -0.59 -0.09 0.00 -2.33 0.00 0.00 43.42 41.03 1ibx n LEU 13 CO 0.34 -0.44 0.49 -0.09 -1.33 0.00 0.00 177.39 176.36 1ibx h ARG 14 N -0.62 -0.16 -5.77 3.23 2.43 -1.98 -3.38 114.38 108.12 1ibx h ARG 14 Ca -0.01 0.01 -0.67 0.00 -0.81 0.00 0.00 59.98 58.51 1ibx h ARG 14 Cb 0.63 0.04 -0.14 0.00 -0.42 0.00 0.00 29.97 30.08 1ibx h ARG 14 CO -0.01 -0.11 -0.58 0.45 -1.51 0.00 0.00 179.97 178.21 1ibx s SER 15 N -5.16 5.53 -1.10 -3.80 0.15 -1.26 -5.01 113.70 103.04 1ibx s SER 15 Ca -0.12 0.20 -0.23 0.00 0.70 0.00 0.00 55.95 56.50 1ibx s SER 15 Cb 0.09 -1.69 -0.04 0.00 -1.71 0.00 0.00 66.02 62.68 1ibx s SER 15 CO 0.58 0.35 1.86 -2.16 1.20 0.00 0.00 173.24 175.07 1ibx s PRO 16 N -0.69 2.83 0.04 5.44 0.04 -1.26 -4.57 135.00 136.83 1ibx s PRO 16 Ca 0.11 -1.02 -0.08 0.00 0.04 0.00 0.00 61.00 60.06 1ibx s PRO 16 Cb -0.12 -5.24 -0.00 0.00 0.04 0.00 0.00 34.50 29.18 1ibx s PRO 16 CO 0.02 -3.38 0.16 0.50 0.04 0.00 0.00 177.00 174.34 1ibx s ARG 17 N 6.17 0.66 -0.12 4.56 3.52 -1.26 -5.08 118.95 127.40 1ibx s ARG 17 Ca 0.65 -0.70 -0.04 0.00 -0.13 0.00 0.00 55.73 55.51 1ibx s ARG 17 Cb -0.02 0.27 0.05 0.00 -1.56 0.00 0.00 34.95 33.69 1ibx s ARG 17 CO 0.06 -0.18 0.09 -1.59 -0.81 0.00 0.00 175.30 172.87 1ibx s LYS 18 N -2.66 0.02 -0.24 5.12 -2.85 -1.26 -2.61 119.74 115.26 1ibx s LYS 18 Ca -0.04 0.13 -0.15 0.00 -1.00 0.00 0.00 55.97 54.90 1ibx s LYS 18 Cb -0.01 -1.26 -0.04 0.00 -2.06 0.00 0.00 37.83 34.46 1ibx s LYS 18 CO -0.05 -0.53 0.39 -0.06 0.10 0.00 0.00 175.35 175.20 1ibx s PHE 19 N 2.17 3.31 -0.22 1.78 0.40 -1.13 -4.90 117.98 119.38 1ibx s PHE 19 Ca 0.03 0.51 -0.08 0.00 -0.60 0.00 0.00 56.93 56.80 1ibx s PHE 19 Cb -0.14 -2.55 -0.04 0.00 0.51 0.00 0.00 43.02 40.80 1ibx s PHE 19 CO -0.07 -0.12 0.10 0.20 0.70 0.00 0.00 175.22 176.02 1ibx s GLY 20 N 1.33 1.88 -0.00 4.36 0.00 -1.26 0.28 107.32 113.90 1ibx s GLY 20 Ca 0.17 -0.93 -0.00 0.00 0.00 0.00 0.00 44.72 43.96 1ibx s GLY 20 CO 0.09 0.33 0.01 0.14 0.00 0.00 0.00 173.10 173.67 1ibx s VAL 21 N 1.03 0.01 -0.85 1.40 1.01 -0.92 -4.96 120.40 117.12 1ibx s VAL 21 Ca 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 61.98 61.98 1ibx s VAL 21 Cb -0.14 -0.04 0.21 0.00 0.00 0.00 0.00 36.38 36.41 1ibx s VAL 21 CO 0.03 -0.03 0.72 0.00 0.00 0.00 0.00 175.10 175.83 1ibx n ALA 22 N 2.98 3.74 -2.86 5.51 0.00 -1.26 -2.41 120.51 126.21 1ibx n ALA 22 Ca -0.13 -4.59 -0.36 0.00 0.00 0.00 0.00 53.44 48.36 1ibx n ALA 22 Cb 0.60 -1.52 -0.06 0.00 0.00 0.00 0.00 19.45 18.47 1ibx n ALA 22 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.50 177.70 1ibx s GLY 23 N -0.58 2.18 0.27 0.00 0.00 -1.19 -4.35 107.32 103.66 1ibx s GLY 23 Ca 0.27 -0.65 0.13 0.00 0.00 0.00 0.00 44.72 44.47 1ibx s GLY 23 CO -0.13 -0.42 1.55 -0.09 0.00 0.00 0.00 173.10 174.00 1ibx h ARG 24 N 4.63 0.00 -5.62 2.90 2.43 -1.88 -3.14 114.38 113.70 1ibx h ARG 24 Ca -0.53 0.00 -0.61 0.00 -0.81 0.00 0.00 59.98 58.02 1ibx h ARG 24 Cb 1.22 0.00 -0.12 0.00 -0.42 0.00 0.00 29.97 30.65 1ibx h ARG 24 CO 0.61 0.61 0.26 0.45 -1.51 0.00 0.00 179.97 180.40 1ibx s SER 25 N -6.63 6.55 0.00 -3.80 0.15 -1.26 -4.76 113.70 103.95 1ibx s SER 25 Ca 0.00 0.47 0.00 0.00 0.70 0.00 0.00 55.95 57.13 1ibx s SER 25 Cb 0.11 -2.36 0.00 0.00 -1.71 0.00 0.00 66.02 62.05 1ibx s SER 25 CO 0.75 -0.57 0.50 0.00 1.20 0.00 0.00 173.24 175.12 1ibx n GLN 27 N -0.64 -0.05 0.33 0.00 7.27 -1.04 -0.68 117.38 122.57 1ibx n GLN 27 Ca 0.00 1.31 -0.13 0.00 0.07 0.00 0.00 57.00 58.26 1ibx n GLN 27 Cb 0.00 -2.46 -0.06 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 -0.80 3.69 5.08 -1.77 0.30 114.58 120.27 1ibx h GLU 28 Ca 0.86 0.05 0.15 0.00 -1.00 0.00 0.00 59.36 59.43 1ibx h GLU 28 Cb 2.52 0.18 -0.15 0.00 0.50 0.00 0.00 28.75 31.80 1ibx h GLU 28 CO -0.62 -0.53 -0.25 0.28 -1.00 0.00 0.00 179.01 176.88 1ibx h VAL 29 N -0.84 0.15 -0.05 3.13 2.07 0.15 -0.38 116.25 120.48 1ibx h VAL 29 Ca -0.08 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.43 1ibx h VAL 29 Cb 0.63 0.15 -0.00 0.00 -1.52 0.00 0.00 31.29 30.56 1ibx h VAL 29 CO 0.14 0.00 0.00 -0.07 0.02 0.00 0.00 177.57 177.66 1ibx h LEU 30 N -0.03 0.08 -1.82 2.57 4.07 -1.40 -2.63 115.31 116.16 1ibx h LEU 30 Ca 0.36 -0.28 0.39 0.00 0.08 0.00 0.00 57.88 58.43 1ibx h LEU 30 Cb 0.59 -0.02 -0.07 0.00 1.08 0.00 0.00 40.66 42.24 1ibx h LEU 30 CO -0.84 0.34 0.95 -0.09 -1.08 0.00 0.00 178.44 177.72 1ibx h ARG 31 N -0.18 0.07 0.00 1.13 2.43 0.13 0.56 114.38 118.52 1ibx h ARG 31 Ca 0.02 -0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.18 1ibx h ARG 31 Cb 0.30 -0.02 0.00 0.00 -0.42 0.00 0.00 29.97 29.83 1ibx h ARG 31 CO 0.00 0.05 0.00 1.63 -1.51 0.00 0.00 179.97 180.14 1ibx n LYS 32 N -4.27 0.00 -0.28 0.20 5.02 -0.76 -2.53 118.16 115.54 1ibx n LYS 32 Ca 0.31 0.22 0.09 0.00 -2.02 0.00 0.00 58.31 56.91 1ibx n LYS 32 Cb 1.38 -0.70 0.22 0.00 -0.02 0.00 0.00 35.03 35.91 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 1.09 0.57 0.72 0.00 -1.29 0.63 103.07 104.79 1ibx h GLY 33 Ca 0.00 0.05 0.03 0.00 0.00 0.00 0.00 47.33 47.41 1ibx h GLY 33 CO 0.00 -0.34 -0.14 0.00 0.00 0.00 0.00 176.54 176.06 1ibx h LEU 35 N -0.21 0.70 -1.96 0.00 3.38 -0.64 -0.90 115.31 115.67 1ibx h LEU 35 Ca 0.07 -0.01 -0.01 0.00 0.09 0.00 0.00 57.88 58.02 1ibx h LEU 35 Cb 0.31 -0.17 -0.00 0.00 0.09 0.00 0.00 40.66 40.89 1ibx h LEU 35 CO -0.18 0.49 -0.05 -0.09 0.09 0.00 0.00 178.44 178.70 1ibx h ARG 36 N 0.82 0.00 0.00 1.13 9.65 -0.28 0.11 114.38 125.81 1ibx h ARG 36 Ca 0.25 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 59.13 1ibx h ARG 36 Cb -0.00 0.00 0.00 0.00 -1.39 0.00 0.00 29.97 28.58 1ibx h ARG 36 CO -0.06 0.05 0.00 1.19 2.80 0.00 0.00 179.97 183.95 1ibx n PHE 37 N -4.37 0.00 -3.56 2.20 3.01 -0.35 -4.92 117.46 109.47 1ibx n PHE 37 Ca -0.03 0.00 -0.25 0.00 1.01 0.00 0.00 57.45 58.18 1ibx n PHE 37 Cb 0.13 -0.26 0.05 0.00 -0.01 0.00 0.00 39.48 39.39 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 -1.26 -2.16 -5.12 -1.08 1.13 0.03 -4.98 117.38 103.93 1ibx n GLN 38 Ca 0.14 0.60 -0.32 0.00 -1.94 0.00 0.00 57.00 55.49 1ibx n GLN 38 Cb 0.22 -4.81 -0.16 0.00 0.11 0.00 0.00 30.24 25.60 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 -6.20 2.23 1.05 1.08 1.43 -1.26 -5.08 118.68 111.93 1ibx s LEU 39 Ca 0.39 -0.51 -0.16 0.00 -1.03 0.00 0.00 54.13 52.82 1ibx s LEU 39 Cb -0.11 -1.45 0.21 0.00 0.03 0.00 0.00 46.19 44.87 1ibx s LEU 39 CO 0.82 0.16 1.15 -2.16 0.23 0.00 0.00 176.35 176.55 1ibx s PRO 40 N 0.34 0.02 0.00 1.29 0.04 -1.26 -4.85 135.00 130.58 1ibx s PRO 40 Ca -0.17 0.06 0.00 0.00 0.04 0.00 0.00 61.00 60.93 1ibx s PRO 40 Cb -0.18 -1.73 0.00 0.00 0.04 0.00 0.00 34.50 32.63 1ibx s PRO 40 CO 0.08 -2.91 0.29 -1.91 0.04 0.00 0.00 177.00 172.59 1ibx n GLU 41 N -4.21 0.00 -0.11 4.56 0.00 -1.26 -2.29 120.64 117.33 1ibx n GLU 41 Ca 0.10 0.22 -0.11 0.00 0.00 0.00 0.00 57.16 57.38 1ibx n GLU 41 Cb 0.59 -0.92 -0.03 0.00 0.00 0.00 0.00 31.44 31.08 1ibx n GLU 41 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.13 177.04 1ibx h ARG 42 N 0.00 0.56 -0.66 5.31 2.43 -2.02 -3.03 114.38 116.96 1ibx h ARG 42 Ca 0.00 -0.19 0.10 0.00 -0.81 0.00 0.00 59.98 59.08 1ibx h ARG 42 Cb 0.00 -0.05 -0.07 0.00 -0.42 0.00 0.00 29.97 29.43 1ibx h ARG 42 CO 0.00 0.71 0.28 0.78 -1.51 0.00 0.00 179.97 180.23 1ibx h GLY 43 N 0.35 0.96 -5.40 2.80 0.00 -1.98 -3.40 103.07 96.40 1ibx h GLY 43 Ca 0.09 -0.16 -0.55 0.00 0.00 0.00 0.00 47.33 46.70 1ibx h GLY 43 CO 0.02 0.00 -0.83 -0.45 0.00 0.00 0.00 176.54 175.28 1ibx s SER 44 N -5.43 2.09 0.09 0.19 0.15 -0.97 -4.58 113.70 105.25 1ibx s SER 44 Ca -0.13 -0.35 0.09 0.00 0.70 0.00 0.00 55.95 56.27 1ibx s SER 44 Cb 0.18 -0.68 -0.04 0.00 -1.71 0.00 0.00 66.02 63.77 1ibx s SER 44 CO 0.75 0.13 -0.23 -0.60 1.20 0.00 0.00 173.24 174.49 1ibx s ARG 45 N 0.18 1.70 -0.10 5.44 3.52 0.15 -4.14 118.95 125.70 1ibx s ARG 45 Ca -0.07 -1.19 -0.13 0.00 -0.13 0.00 0.00 55.73 54.21 1ibx s ARG 45 Cb -0.13 -2.02 -0.05 0.00 -1.56 0.00 0.00 34.95 31.19 1ibx s ARG 45 CO 0.03 0.49 0.32 -1.17 -0.81 0.00 0.00 175.30 174.15 1ibx s LEU 46 N -1.82 4.34 0.29 -0.88 1.98 -1.26 -0.39 118.68 120.94 1ibx s LEU 46 Ca 0.15 0.66 0.01 0.00 -2.89 0.00 0.00 54.13 52.06 1ibx s LEU 46 Cb -0.10 -2.41 -0.02 0.00 0.66 0.00 0.00 46.19 44.31 1ibx s LEU 46 CO 0.06 0.21 0.29 0.00 -1.89 0.00 0.00 176.35 175.02 1ibx n LEU 48 N -0.49 0.00 -0.03 0.00 4.77 -1.26 -1.30 117.00 118.69 1ibx n LEU 48 Ca 0.04 -1.42 -0.01 0.00 -0.03 0.00 0.00 56.01 54.58 1ibx n LEU 48 Cb 0.63 -1.00 -0.00 0.00 -2.33 0.00 0.00 43.42 40.72 1ibx n LEU 48 CO 0.31 -1.46 -0.10 0.22 -1.33 0.00 0.00 177.39 175.03 1ibx h TYR 49 N -1.79 0.00 0.46 -1.77 5.03 -1.89 -2.74 116.97 114.27 1ibx h TYR 49 Ca -0.42 0.00 -0.02 0.00 2.58 0.00 0.00 58.73 60.87 1ibx h TYR 49 Cb 1.17 0.00 0.00 0.00 1.55 0.00 0.00 36.73 39.45 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 -0.45 -0.59 -0.07 1.82 4.81 -1.89 -3.32 114.58 114.89 1ibx h GLU 50 Ca 0.00 0.04 -0.06 0.00 -0.13 0.00 0.00 59.36 59.21 1ibx h GLU 50 Cb 0.15 0.13 0.00 0.00 0.63 0.00 0.00 28.75 29.67 1ibx h GLU 50 CO 0.00 -0.39 -0.20 -0.44 -0.73 0.00 0.00 179.01 177.25 1ibx h ASP 51 N -0.64 0.29 -1.36 1.04 3.32 -1.82 -2.93 116.42 114.32 1ibx h ASP 51 Ca -0.06 -0.61 -0.26 0.00 0.02 0.00 0.00 57.03 56.12 1ibx h ASP 51 Cb 0.47 -0.08 -0.10 0.00 0.22 0.00 0.00 39.33 39.83 1ibx h ASP 51 CO 0.10 0.85 -0.23 0.61 -1.72 0.00 0.00 179.24 178.85 1ibx n GLY 52 N 0.57 1.20 0.00 2.75 0.00 -1.03 -4.39 105.19 104.29 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 -1.84 0.00 -3.88 2.61 5.66 -1.26 -3.73 114.28 111.85 1ibx n THR 53 Ca -0.13 0.68 -0.12 0.00 -3.05 0.00 0.00 64.05 61.44 1ibx n THR 53 Cb 0.42 -1.39 -0.13 0.00 -1.55 0.00 0.00 70.33 67.68 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 -1.11 0.08 -0.20 1.09 -1.05 -1.26 -4.86 118.70 111.38 1ibx s GLU 54 Ca 0.00 -0.05 -0.05 0.00 -0.15 0.00 0.00 54.97 54.72 1ibx s GLU 54 Cb 0.00 0.03 0.07 0.00 -0.44 0.00 0.00 34.13 33.79 1ibx s GLU 54 CO 0.00 -0.01 0.11 -1.17 0.95 0.00 0.00 175.26 175.13 1ibx s LEU 55 N -0.20 0.37 -0.11 1.83 1.98 -1.00 -4.63 118.68 116.92 1ibx s LEU 55 Ca -0.02 -0.78 -0.25 0.00 -2.89 0.00 0.00 54.13 50.19 1ibx s LEU 55 Cb -0.02 -0.24 -0.03 0.00 0.66 0.00 0.00 46.19 46.57 1ibx s LEU 55 CO -0.00 -0.37 0.78 0.28 -1.89 0.00 0.00 176.35 175.14 1ibx s THR 56 N 2.14 4.96 0.61 3.68 -1.32 -1.26 -4.62 115.64 119.82 1ibx s THR 56 Ca 0.04 1.56 0.29 0.00 -1.21 0.00 0.00 61.69 62.37 1ibx s THR 56 Cb -0.16 -4.10 0.36 0.00 -1.51 0.00 0.00 72.50 67.09 1ibx s THR 56 CO -0.17 0.14 1.97 -0.33 -2.21 0.00 0.00 174.62 174.02 1ibx h GLU 57 N 7.06 0.00 -0.10 7.08 5.08 -1.97 -2.93 114.58 128.79 1ibx h GLU 57 Ca -0.35 0.00 0.01 0.00 -1.00 0.00 0.00 59.36 58.02 1ibx h GLU 57 Cb 1.17 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.40 1ibx h GLU 57 CO 0.79 0.00 -0.13 0.22 -1.00 0.00 0.00 179.01 178.89 1ibx h ASP 58 N 0.00 -0.44 -5.44 1.42 3.58 -1.94 -2.75 116.42 110.85 1ibx h ASP 58 Ca 0.13 0.06 -0.28 0.00 0.42 0.00 0.00 57.03 57.35 1ibx h ASP 58 Cb 0.85 0.18 -0.15 0.00 1.72 0.00 0.00 39.33 41.93 1ibx h ASP 58 CO -0.00 -0.09 -0.61 -0.47 -2.88 0.00 0.00 179.24 175.19 1ibx s TYR 59 N -3.61 1.27 0.49 0.28 5.04 -1.11 -3.19 117.35 116.53 1ibx s TYR 59 Ca -0.03 -1.38 -0.09 0.00 -2.44 0.00 0.00 57.07 53.13 1ibx s TYR 59 Cb 0.02 -0.63 -0.05 0.00 0.35 0.00 0.00 41.96 41.65 1ibx s TYR 59 CO 0.14 -0.62 0.86 -0.06 -1.34 0.00 0.00 175.55 174.54 1ibx s PHE 60 N -4.03 3.54 -1.22 4.97 0.08 -1.26 -4.50 117.98 115.56 1ibx s PHE 60 Ca 0.39 1.06 -0.21 0.00 0.12 0.00 0.00 56.93 58.29 1ibx s PHE 60 Cb 0.07 -2.49 -0.04 0.00 -0.57 0.00 0.00 43.02 39.99 1ibx s PHE 60 CO 0.14 -0.33 1.87 -1.25 -0.10 0.00 0.00 175.22 175.54 1ibx s PRO 61 N -4.50 2.98 -0.25 0.24 0.04 -1.26 -4.27 135.00 127.97 1ibx s PRO 61 Ca 0.52 -1.43 0.00 0.00 0.04 0.00 0.00 61.00 60.13 1ibx s PRO 61 Cb -0.10 -5.34 0.00 0.00 0.04 0.00 0.00 34.50 29.10 1ibx s PRO 61 CO 0.41 -3.42 0.00 -1.13 0.04 0.00 0.00 177.00 172.90 1ibx n SER 62 N 12.44 -1.37 -3.85 6.66 3.41 -1.26 -4.81 113.62 124.84 1ibx n SER 62 Ca 0.46 0.33 -0.28 0.00 -0.26 0.00 0.00 58.87 59.12 1ibx n SER 62 Cb 0.46 -1.38 -0.12 0.00 -0.26 0.00 0.00 64.21 62.92 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 -2.26 1.49 -0.04 -3.33 3.14 -1.26 -4.92 118.33 111.15 1ibx n VAL 63 Ca -0.03 -4.79 -0.14 0.00 -2.96 0.00 0.00 64.34 56.42 1ibx n VAL 63 Cb 0.40 -2.15 -0.12 0.00 -1.06 0.00 0.00 33.84 30.91 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 5.35 0.03 -0.67 1.45 0.13 -1.93 -3.36 132.00 133.01 1ibx h PRO 64 Ca 0.16 -0.03 0.06 0.00 -0.87 0.00 0.00 66.00 65.32 1ibx h PRO 64 Cb 0.76 0.01 -0.09 0.00 0.13 0.00 0.00 31.00 31.81 1ibx h PRO 64 CO 0.70 0.80 -0.47 -0.44 -0.23 0.00 0.00 178.00 178.36 1ibx h ASP 65 N -0.72 -1.68 -3.74 1.44 5.19 -1.91 -3.42 116.42 111.58 1ibx h ASP 65 Ca -0.01 0.25 -0.22 0.00 -0.62 0.00 0.00 57.03 56.43 1ibx h ASP 65 Cb 0.82 0.73 -0.28 0.00 0.18 0.00 0.00 39.33 40.78 1ibx h ASP 65 CO 0.01 -0.23 -0.65 0.54 -3.12 0.00 0.00 179.24 175.79 1ibx s ASN 66 N -4.89 -0.06 -0.87 6.45 2.20 -1.25 -4.19 114.94 112.32 1ibx s ASN 66 Ca -0.10 0.13 -0.00 0.00 -0.94 0.00 0.00 52.86 51.94 1ibx s ASN 66 Cb 0.08 0.12 0.22 0.00 -2.00 0.00 0.00 41.25 39.68 1ibx s ASN 66 CO 0.50 -0.03 0.80 0.00 -2.94 0.00 0.00 177.10 175.43 1ibx n ALA 67 N 3.11 3.88 -2.56 3.54 0.00 -1.25 -4.87 120.51 122.36 1ibx n ALA 67 Ca -0.13 -4.62 -0.43 0.00 0.00 0.00 0.00 53.44 48.26 1ibx n ALA 67 Cb 0.59 -1.59 0.00 0.00 0.00 0.00 0.00 19.45 18.45 1ibx n ALA 67 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1ibx n GLU 68 N 2.05 3.19 -3.50 0.00 1.02 -1.25 -4.04 120.64 118.11 1ibx n GLU 68 Ca 0.23 -3.26 -0.38 0.00 -0.02 0.00 0.00 57.16 53.73 1ibx n GLU 68 Cb 0.37 -3.49 -0.06 0.00 -0.02 0.00 0.00 31.44 28.24 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 4.17 4.46 -0.26 -4.62 1.02 -1.25 -3.20 118.68 119.00 1ibx s LEU 69 Ca 0.54 0.96 -0.03 0.00 0.02 0.00 0.00 54.13 55.62 1ibx s LEU 69 Cb 0.04 -2.65 0.02 0.00 0.02 0.00 0.00 46.19 43.63 1ibx s LEU 69 CO 0.08 0.30 -0.02 -0.69 0.02 0.00 0.00 176.35 176.04 1ibx s VAL 70 N -1.12 3.15 0.09 -1.59 1.01 -0.42 -0.31 120.40 121.21 1ibx s VAL 70 Ca 0.25 -0.96 -0.36 0.00 0.00 0.00 0.00 61.98 60.91 1ibx s VAL 70 Cb -0.16 -2.62 -0.18 0.00 0.00 0.00 0.00 36.38 33.42 1ibx s VAL 70 CO 0.14 0.15 1.09 0.00 0.00 0.00 0.00 175.10 176.48 1ibx n LEU 71 N 4.71 0.60 -3.90 3.92 -0.00 -0.65 -3.67 117.00 118.01 1ibx n LEU 71 Ca -0.16 1.14 -0.30 0.00 -0.00 0.00 0.00 56.01 56.70 1ibx n LEU 71 Cb 0.47 -1.06 -0.16 0.00 -0.00 0.00 0.00 43.42 42.67 1ibx n LEU 71 CO 0.28 -1.69 -0.42 -0.22 -0.00 0.00 0.00 177.39 175.34 1ibx s LEU 72 N 0.65 2.23 -0.42 1.47 1.98 0.48 -3.91 118.68 121.15 1ibx s LEU 72 Ca 0.82 -1.05 0.04 0.00 -2.89 0.00 0.00 54.13 51.04 1ibx s LEU 72 Cb -1.05 -1.06 0.17 0.00 0.66 0.00 0.00 46.19 44.91 1ibx s LEU 72 CO 0.53 -0.24 0.34 0.28 -1.89 0.00 0.00 176.35 175.37 1ibx s THR 73 N 1.50 0.44 0.29 3.68 -1.32 -1.26 0.34 115.64 119.31 1ibx s THR 73 Ca -0.04 -2.67 -0.03 0.00 -1.21 0.00 0.00 61.69 57.74 1ibx s THR 73 Cb -0.18 -1.32 -0.01 0.00 -1.51 0.00 0.00 72.50 69.48 1ibx s THR 73 CO -0.07 -1.21 0.38 -0.22 -2.21 0.00 0.00 174.62 171.29 1ibx s LEU 74 N 0.05 0.99 0.36 9.08 2.96 -1.26 -4.95 118.68 125.92 1ibx s LEU 74 Ca 0.32 -1.39 0.25 0.00 -0.22 0.00 0.00 54.13 53.09 1ibx s LEU 74 Cb 0.02 1.19 1.32 0.00 0.50 0.00 0.00 46.19 49.23 1ibx s LEU 74 CO -0.18 -1.14 1.76 1.23 -1.32 0.00 0.00 176.35 176.70 1ibx h GLY 75 N 2.24 0.00 -3.15 7.98 0.00 -1.99 -3.42 103.07 104.74 1ibx h GLY 75 Ca -0.29 0.00 -0.26 0.00 0.00 0.00 0.00 47.33 46.78 1ibx h GLY 75 CO 0.41 0.00 -0.71 -0.86 0.00 0.00 0.00 176.54 175.38 1ibx s GLN 76 N -3.61 0.88 0.73 4.80 -2.07 -1.26 -5.15 119.66 113.98 1ibx s GLN 76 Ca -0.02 -1.31 -0.12 0.00 -1.82 0.00 0.00 55.36 52.09 1ibx s GLN 76 Cb 0.07 -0.36 0.03 0.00 -1.09 0.00 0.00 33.01 31.67 1ibx s GLN 76 CO 0.25 0.02 1.11 0.00 -1.32 0.00 0.00 175.29 175.35 1ibx s ALA 77 N -3.28 2.79 0.15 2.60 0.00 -1.26 -4.85 121.76 117.91 1ibx s ALA 77 Ca 0.11 -0.36 -0.30 0.00 0.00 0.00 0.00 51.96 51.41 1ibx s ALA 77 Cb 0.03 -3.03 -0.07 0.00 0.00 0.00 0.00 23.12 20.05 1ibx s ALA 77 CO -0.03 -1.27 0.94 -0.46 0.00 0.00 0.00 175.76 174.94 1ibx s TRP 78 N -3.36 3.87 -0.38 0.00 -0.11 -1.24 -4.99 118.94 112.71 1ibx s TRP 78 Ca 0.59 1.82 0.09 0.00 1.22 0.00 0.00 56.10 59.82 1ibx s TRP 78 Cb -0.11 -3.01 0.28 0.00 -1.50 0.00 0.00 33.47 29.13 1ibx s TRP 78 CO 0.52 0.30 0.58 0.94 -4.62 0.00 0.00 176.95 174.67 1ibx n GLN 79 N 2.32 0.78 -3.00 5.86 -0.06 -1.26 -4.05 117.38 117.96 1ibx n GLN 79 Ca 0.00 -3.26 -0.44 0.00 -2.00 0.00 0.00 57.00 51.30 1ibx n GLN 79 Cb 0.48 -1.35 -0.03 0.00 -4.06 0.00 0.00 30.24 25.29 1ibx n GLN 79 CO 0.00 0.00 0.00 0.20 -0.20 0.00 0.00 177.06 177.06 1ibx s GLY 80 N -1.52 1.97 0.00 1.69 0.00 -1.11 -5.04 107.32 103.31 1ibx s GLY 80 Ca 0.36 -2.70 0.30 0.00 0.00 0.00 0.00 44.72 42.68 1ibx s GLY 80 CO -0.10 1.85 2.02 -2.39 0.00 0.00 0.00 173.10 174.48