#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 -1.92 -0.89 4.32 -1.26 -4.94 117.00 112.32 1ibx n LEU 2 Ca 0.00 -0.35 -0.20 0.00 -0.02 0.00 0.00 56.01 55.44 1ibx n LEU 2 Cb 0.00 -0.30 0.16 0.00 -1.62 0.00 0.00 43.42 41.66 1ibx n LEU 2 CO 0.00 -1.33 1.08 1.67 -1.22 0.00 0.00 177.39 177.60 1ibx n GLN 3 N -2.47 2.25 -2.66 3.23 0.00 -1.26 -4.55 117.38 111.91 1ibx n GLN 3 Ca 0.05 -3.16 -0.03 0.00 -0.00 0.00 0.00 57.00 53.85 1ibx n GLN 3 Cb 0.17 -2.09 0.10 0.00 0.00 0.00 0.00 30.24 28.42 1ibx n GLN 3 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.06 178.69 1ibx n LYS 4 N -1.09 0.19 -1.89 3.69 5.02 -1.26 -5.16 118.16 117.66 1ibx n LYS 4 Ca 0.52 -0.76 -0.29 0.00 -2.02 0.00 0.00 58.31 55.75 1ibx n LYS 4 Cb 1.31 -0.17 0.15 0.00 -0.02 0.00 0.00 35.03 36.30 1ibx n LYS 4 CO 0.00 0.00 0.00 -1.25 -0.52 0.00 0.00 177.40 175.63 1ibx s PRO 5 N 0.05 1.07 -0.15 1.97 0.04 -1.26 -4.76 135.00 131.95 1ibx s PRO 5 Ca 0.18 -0.20 -0.07 0.00 0.04 0.00 0.00 61.00 60.95 1ibx s PRO 5 Cb 0.27 -1.88 -0.04 0.00 0.04 0.00 0.00 34.50 32.89 1ibx s PRO 5 CO -0.17 -2.16 0.10 0.21 0.04 0.00 0.00 177.00 175.02 1ibx s LYS 6 N -5.75 3.72 -0.31 4.56 2.20 -1.17 -4.76 119.74 118.23 1ibx s LYS 6 Ca 0.69 -0.24 -0.29 0.00 -0.36 0.00 0.00 55.97 55.78 1ibx s LYS 6 Cb -0.07 -3.21 0.02 0.00 -1.51 0.00 0.00 37.83 33.06 1ibx s LYS 6 CO 0.52 0.52 1.08 -1.54 -0.36 0.00 0.00 175.35 175.56 1ibx s SER 7 N -0.30 6.95 -0.20 1.43 1.04 -1.26 -2.40 113.70 118.95 1ibx s SER 7 Ca 0.10 1.09 -0.05 0.00 0.48 0.00 0.00 55.95 57.58 1ibx s SER 7 Cb -0.12 -2.54 0.07 0.00 0.10 0.00 0.00 66.02 63.53 1ibx s SER 7 CO 0.01 -0.86 0.11 0.54 0.98 0.00 0.00 173.24 174.02 1ibx s VAL 8 N 3.62 -0.11 -0.29 5.02 0.11 -1.07 -3.65 120.40 124.02 1ibx s VAL 8 Ca 0.45 -0.27 -0.25 0.00 -2.93 0.00 0.00 61.98 58.98 1ibx s VAL 8 Cb -0.13 -0.66 0.00 0.00 -1.53 0.00 0.00 36.38 34.07 1ibx s VAL 8 CO 0.14 -0.36 0.86 -0.54 -3.33 0.00 0.00 175.10 171.88 1ibx s LYS 9 N 2.15 4.04 0.78 1.54 1.02 -1.25 -2.63 119.74 125.38 1ibx s LYS 9 Ca 0.04 0.79 -0.11 0.00 0.02 0.00 0.00 55.97 56.71 1ibx s LYS 9 Cb -0.16 -3.71 0.07 0.00 -0.52 0.00 0.00 37.83 33.51 1ibx s LYS 9 CO -0.15 -0.68 1.13 -1.17 -0.92 0.00 0.00 175.35 173.56 1ibx s LEU 10 N 3.07 2.61 0.25 3.17 0.20 0.45 -3.68 118.68 124.76 1ibx s LEU 10 Ca 0.36 0.73 -0.05 0.00 0.69 0.00 0.00 54.13 55.85 1ibx s LEU 10 Cb -0.14 -3.28 -0.02 0.00 -0.43 0.00 0.00 46.19 42.32 1ibx s LEU 10 CO 0.12 -1.79 0.32 -0.60 -0.29 0.00 0.00 176.35 174.11 1ibx s ARG 11 N -5.48 1.47 0.14 1.98 3.52 -0.48 -2.83 118.95 117.27 1ibx s ARG 11 Ca 0.61 -1.52 -0.01 0.00 -0.13 0.00 0.00 55.73 54.68 1ibx s ARG 11 Cb -0.11 0.38 -0.04 0.00 -1.56 0.00 0.00 34.95 33.62 1ibx s ARG 11 CO 0.48 -0.56 0.07 0.00 -0.81 0.00 0.00 175.30 174.48 1ibx s ALA 12 N -3.91 0.86 0.04 6.12 0.00 -1.10 -2.72 121.76 121.05 1ibx s ALA 12 Ca 0.31 -1.47 -0.02 0.00 0.00 0.00 0.00 51.96 50.78 1ibx s ALA 12 Cb 0.03 0.93 -0.01 0.00 0.00 0.00 0.00 23.12 24.06 1ibx s ALA 12 CO 0.13 -0.51 -0.05 1.28 0.00 0.00 0.00 175.76 176.61 1ibx n LEU 13 N -0.12 1.01 -0.19 0.00 4.77 -1.23 -4.68 117.00 116.57 1ibx n LEU 13 Ca -0.05 0.14 -0.13 0.00 -0.03 0.00 0.00 56.01 55.95 1ibx n LEU 13 Cb 0.64 -0.33 -0.10 0.00 -2.33 0.00 0.00 43.42 41.30 1ibx n LEU 13 CO 0.31 -0.51 0.49 -0.09 -1.33 0.00 0.00 177.39 176.26 1ibx h ARG 14 N -0.14 -0.28 -6.02 3.23 2.43 -1.99 -3.39 114.38 108.21 1ibx h ARG 14 Ca -0.02 0.02 -0.66 0.00 -0.81 0.00 0.00 59.98 58.51 1ibx h ARG 14 Cb 0.36 0.06 -0.11 0.00 -0.42 0.00 0.00 29.97 29.86 1ibx h ARG 14 CO -0.01 -0.19 -0.59 0.45 -1.51 0.00 0.00 179.97 178.11 1ibx s SER 15 N -5.06 5.53 -1.13 -3.80 0.15 -1.26 -5.02 113.70 103.11 1ibx s SER 15 Ca -0.13 0.13 -0.22 0.00 0.70 0.00 0.00 55.95 56.43 1ibx s SER 15 Cb 0.09 -1.56 -0.01 0.00 -1.71 0.00 0.00 66.02 62.82 1ibx s SER 15 CO 0.59 0.29 1.80 -2.16 1.20 0.00 0.00 173.24 174.97 1ibx s PRO 16 N -1.55 3.10 0.04 5.44 0.04 -1.26 -4.65 135.00 136.15 1ibx s PRO 16 Ca 0.20 -1.20 -0.09 0.00 0.04 0.00 0.00 61.00 59.95 1ibx s PRO 16 Cb -0.12 -5.31 0.00 0.00 0.04 0.00 0.00 34.50 29.12 1ibx s PRO 16 CO 0.11 -3.09 0.18 0.50 0.04 0.00 0.00 177.00 174.73 1ibx s ARG 17 N 5.72 0.67 -0.14 4.56 3.52 -1.26 -5.09 118.95 126.93 1ibx s ARG 17 Ca 0.61 -0.64 -0.04 0.00 -0.13 0.00 0.00 55.73 55.53 1ibx s ARG 17 Cb -0.01 0.27 0.05 0.00 -1.56 0.00 0.00 34.95 33.71 1ibx s ARG 17 CO 0.05 -0.19 0.09 -1.59 -0.81 0.00 0.00 175.30 172.85 1ibx s LYS 18 N -2.52 0.03 -0.08 5.12 -2.85 -1.26 -2.72 119.74 115.45 1ibx s LYS 18 Ca -0.05 0.04 -0.16 0.00 -1.00 0.00 0.00 55.97 54.80 1ibx s LYS 18 Cb -0.01 -1.49 -0.05 0.00 -2.06 0.00 0.00 37.83 34.22 1ibx s LYS 18 CO -0.04 -0.58 0.42 -0.06 0.10 0.00 0.00 175.35 175.19 1ibx s PHE 19 N 2.15 3.58 -0.20 1.78 0.40 -1.13 -4.91 117.98 119.65 1ibx s PHE 19 Ca 0.03 0.87 -0.02 0.00 -0.60 0.00 0.00 56.93 57.21 1ibx s PHE 19 Cb -0.15 -2.42 0.00 0.00 0.51 0.00 0.00 43.02 40.96 1ibx s PHE 19 CO -0.08 0.35 -0.11 0.20 0.70 0.00 0.00 175.22 176.28 1ibx s GLY 20 N 0.00 1.52 -0.01 4.36 0.00 -1.26 0.17 107.32 112.09 1ibx s GLY 20 Ca 0.23 -1.16 -0.01 0.00 0.00 0.00 0.00 44.72 43.79 1ibx s GLY 20 CO 0.10 0.30 0.03 0.14 0.00 0.00 0.00 173.10 173.67 1ibx s VAL 21 N 1.29 -0.02 -0.62 1.40 1.01 -1.08 -4.94 120.40 117.44 1ibx s VAL 21 Ca 0.03 0.08 -0.01 0.00 0.00 0.00 0.00 61.98 62.08 1ibx s VAL 21 Cb -0.14 -0.06 0.16 0.00 0.00 0.00 0.00 36.38 36.34 1ibx s VAL 21 CO -0.06 0.03 0.42 0.00 0.00 0.00 0.00 175.10 175.50 1ibx s ALA 22 N 0.41 3.56 -0.06 5.51 0.00 -1.26 -2.60 121.76 127.31 1ibx s ALA 22 Ca -0.03 -3.31 0.02 0.00 0.00 0.00 0.00 51.96 48.64 1ibx s ALA 22 Cb -0.05 -2.58 -0.03 0.00 0.00 0.00 0.00 23.12 20.47 1ibx s ALA 22 CO -0.01 -2.10 -0.11 0.20 0.00 0.00 0.00 175.76 173.74 1ibx s GLY 23 N 0.43 1.61 0.38 0.00 0.00 -1.01 -4.29 107.32 104.44 1ibx s GLY 23 Ca 0.17 -0.93 0.13 0.00 0.00 0.00 0.00 44.72 44.10 1ibx s GLY 23 CO -0.03 -0.69 1.84 -0.09 0.00 0.00 0.00 173.10 174.13 1ibx h ARG 24 N 5.37 0.00 -6.43 2.90 2.43 -1.86 -3.10 114.38 113.70 1ibx h ARG 24 Ca -0.47 0.00 -0.54 0.00 -0.81 0.00 0.00 59.98 58.16 1ibx h ARG 24 Cb 1.16 0.00 -0.08 0.00 -0.42 0.00 0.00 29.97 30.64 1ibx h ARG 24 CO 0.52 0.35 1.04 0.45 -1.51 0.00 0.00 179.97 180.82 1ibx s SER 25 N -6.89 6.24 0.00 -3.80 0.15 -1.26 -4.74 113.70 103.40 1ibx s SER 25 Ca -0.03 -0.25 0.00 0.00 0.70 0.00 0.00 55.95 56.37 1ibx s SER 25 Cb 0.14 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 61.90 1ibx s SER 25 CO 0.72 -1.73 0.32 0.00 1.20 0.00 0.00 173.24 173.75 1ibx n GLN 27 N -0.47 -0.09 0.01 0.00 7.27 -1.17 -0.11 117.38 122.81 1ibx n GLN 27 Ca 0.00 1.37 -0.14 0.00 0.07 0.00 0.00 57.00 58.30 1ibx n GLN 27 Cb 0.00 -2.05 -0.09 0.00 2.41 0.00 0.00 30.24 30.51 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 -0.55 -0.62 3.69 5.08 -1.81 0.18 114.58 120.56 1ibx h GLU 28 Ca 0.41 0.04 0.10 0.00 -1.00 0.00 0.00 59.36 58.91 1ibx h GLU 28 Cb 0.63 0.12 -0.11 0.00 0.50 0.00 0.00 28.75 29.89 1ibx h GLU 28 CO -0.90 -0.36 -0.37 0.28 -1.00 0.00 0.00 179.01 176.65 1ibx h VAL 29 N -0.57 0.13 0.36 3.13 2.07 0.23 -0.25 116.25 121.36 1ibx h VAL 29 Ca 0.02 0.00 -0.00 0.00 0.82 0.00 0.00 66.70 67.54 1ibx h VAL 29 Cb 0.64 0.13 -0.03 0.00 -1.52 0.00 0.00 31.29 30.52 1ibx h VAL 29 CO -0.38 0.00 -0.40 -0.07 0.02 0.00 0.00 177.57 176.74 1ibx h LEU 30 N -0.17 -1.10 -0.90 2.57 3.38 -0.85 -1.81 115.31 116.42 1ibx h LEU 30 Ca 0.22 0.10 0.25 0.00 0.09 0.00 0.00 57.88 58.54 1ibx h LEU 30 Cb 0.56 0.38 -0.15 0.00 0.09 0.00 0.00 40.66 41.53 1ibx h LEU 30 CO -0.70 -0.54 0.18 -0.09 0.09 0.00 0.00 178.44 177.38 1ibx h ARG 31 N -0.79 0.13 0.00 1.13 2.43 0.53 0.71 114.38 118.52 1ibx h ARG 31 Ca -0.03 -0.01 0.00 0.00 -0.81 0.00 0.00 59.98 59.14 1ibx h ARG 31 Cb 0.72 -0.03 0.00 0.00 -0.42 0.00 0.00 29.97 30.24 1ibx h ARG 31 CO -0.09 0.08 0.00 1.63 -1.51 0.00 0.00 179.97 180.08 1ibx n LYS 32 N -5.31 0.00 -0.31 0.20 5.02 -0.22 -0.97 118.16 116.57 1ibx n LYS 32 Ca 0.22 0.00 -0.00 0.00 -2.02 0.00 0.00 58.31 56.51 1ibx n LYS 32 Cb 0.72 -0.71 0.06 0.00 -0.02 0.00 0.00 35.03 35.08 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 0.23 -0.27 0.72 0.00 -1.32 0.20 103.07 102.62 1ibx h GLY 33 Ca 0.00 0.42 0.10 0.00 0.00 0.00 0.00 47.33 47.85 1ibx h GLY 33 CO 0.00 -0.25 -0.27 0.00 0.00 0.00 0.00 176.54 176.02 1ibx h LEU 35 N -0.14 0.00 -1.44 0.00 3.38 0.11 -2.04 115.31 115.19 1ibx h LEU 35 Ca 0.24 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.20 1ibx h LEU 35 Cb 0.51 0.00 -0.02 0.00 0.09 0.00 0.00 40.66 41.24 1ibx h LEU 35 CO -0.62 0.09 0.25 -0.09 0.09 0.00 0.00 178.44 178.16 1ibx h ARG 36 N 0.00 0.63 -0.00 1.13 9.65 0.12 -0.27 114.38 125.63 1ibx h ARG 36 Ca -0.00 -0.06 0.00 0.00 -1.10 0.00 0.00 59.98 58.82 1ibx h ARG 36 Cb 0.19 -0.13 0.00 0.00 -1.39 0.00 0.00 29.97 28.64 1ibx h ARG 36 CO 0.01 0.46 -0.08 1.19 2.80 0.00 0.00 179.97 184.36 1ibx n PHE 37 N -4.42 0.00 -3.10 2.20 3.72 -0.77 -4.95 117.46 110.13 1ibx n PHE 37 Ca 0.04 0.00 -0.03 0.00 -0.05 0.00 0.00 57.45 57.41 1ibx n PHE 37 Cb 0.10 -0.21 0.01 0.00 -0.94 0.00 0.00 39.48 38.45 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 -1.06 -1.50 -3.79 -1.08 1.13 -0.11 -5.01 117.38 105.96 1ibx n GLN 38 Ca 0.15 1.37 -0.27 0.00 -1.94 0.00 0.00 57.00 56.31 1ibx n GLN 38 Cb 0.26 -5.75 -0.17 0.00 0.11 0.00 0.00 30.24 24.69 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 -4.28 1.15 1.05 1.08 1.43 -1.26 -5.06 118.68 112.80 1ibx s LEU 39 Ca 0.09 -0.58 -0.15 0.00 -1.03 0.00 0.00 54.13 52.46 1ibx s LEU 39 Cb -0.01 -0.65 0.22 0.00 0.03 0.00 0.00 46.19 45.77 1ibx s LEU 39 CO 0.75 -0.24 1.14 -2.16 0.23 0.00 0.00 176.35 176.07 1ibx s PRO 40 N 1.82 -0.00 0.00 1.29 0.04 -1.26 -4.77 135.00 132.11 1ibx s PRO 40 Ca 0.01 0.13 0.00 0.00 0.04 0.00 0.00 61.00 61.18 1ibx s PRO 40 Cb -0.15 -1.72 0.00 0.00 0.04 0.00 0.00 34.50 32.67 1ibx s PRO 40 CO -0.07 -2.94 0.18 -1.91 0.04 0.00 0.00 177.00 172.30 1ibx n GLU 41 N -4.25 0.00 -0.27 4.56 2.13 -1.25 -0.37 120.64 121.20 1ibx n GLU 41 Ca 0.09 0.05 0.06 0.00 0.66 0.00 0.00 57.16 58.03 1ibx n GLU 41 Cb 0.59 -0.72 0.20 0.00 0.27 0.00 0.00 31.44 31.79 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 0.41 -0.30 5.31 2.43 -2.03 -1.18 114.38 119.02 1ibx h ARG 42 Ca 0.00 -0.02 -0.04 0.00 -0.81 0.00 0.00 59.98 59.10 1ibx h ARG 42 Cb 0.00 -0.09 -0.01 0.00 -0.42 0.00 0.00 29.97 29.45 1ibx h ARG 42 CO 0.00 0.27 0.02 0.78 -1.51 0.00 0.00 179.97 179.53 1ibx h GLY 43 N 0.42 0.56 -4.87 2.80 0.00 -1.97 -3.44 103.07 96.58 1ibx h GLY 43 Ca 0.44 -0.40 -0.50 0.00 0.00 0.00 0.00 47.33 46.87 1ibx h GLY 43 CO -0.44 0.37 -0.82 -0.45 0.00 0.00 0.00 176.54 175.21 1ibx s SER 44 N -6.00 1.85 -0.07 0.19 0.15 0.50 -4.63 113.70 105.70 1ibx s SER 44 Ca -0.13 -0.35 0.04 0.00 0.70 0.00 0.00 55.95 56.21 1ibx s SER 44 Cb 0.08 -0.18 -0.01 0.00 -1.71 0.00 0.00 66.02 64.20 1ibx s SER 44 CO 0.76 0.15 -0.21 -0.60 1.20 0.00 0.00 173.24 174.54 1ibx s ARG 45 N -0.65 2.70 -0.06 5.44 3.52 -0.01 -3.76 118.95 126.13 1ibx s ARG 45 Ca 0.05 -0.82 -0.17 0.00 -0.13 0.00 0.00 55.73 54.66 1ibx s ARG 45 Cb -0.07 -2.29 -0.05 0.00 -1.56 0.00 0.00 34.95 30.98 1ibx s ARG 45 CO 0.00 0.40 0.45 -1.17 -0.81 0.00 0.00 175.30 174.17 1ibx s LEU 46 N -0.18 4.38 0.28 -0.88 1.98 -1.26 -1.90 118.68 121.10 1ibx s LEU 46 Ca -0.02 0.90 0.03 0.00 -2.89 0.00 0.00 54.13 52.15 1ibx s LEU 46 Cb -0.14 -2.65 -0.03 0.00 0.66 0.00 0.00 46.19 44.03 1ibx s LEU 46 CO 0.03 0.16 0.24 0.00 -1.89 0.00 0.00 176.35 174.90 1ibx s LEU 48 N -3.28 2.66 -0.09 0.00 1.43 -1.26 -0.69 118.68 117.45 1ibx s LEU 48 Ca 0.39 0.19 -0.06 0.00 -1.03 0.00 0.00 54.13 53.62 1ibx s LEU 48 Cb 0.04 -2.13 -0.02 0.00 0.03 0.00 0.00 46.19 44.11 1ibx s LEU 48 CO 0.21 -2.95 -0.11 0.00 0.23 0.00 0.00 176.35 173.73 1ibx n TYR 49 N -3.90 0.58 0.09 0.29 4.19 -0.78 -2.55 117.16 115.08 1ibx n TYR 49 Ca 0.16 0.25 -0.08 0.00 3.31 0.00 0.00 57.90 61.55 1ibx n TYR 49 Cb 0.59 -0.57 -0.05 0.00 0.49 0.00 0.00 39.34 39.80 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 -0.62 -0.39 0.07 2.98 4.81 -1.77 -3.32 114.58 116.33 1ibx h GLU 50 Ca 0.00 0.03 -0.19 0.00 -0.13 0.00 0.00 59.36 59.06 1ibx h GLU 50 Cb 0.32 0.09 -0.00 0.00 0.63 0.00 0.00 28.75 29.79 1ibx h GLU 50 CO 0.00 -0.26 -0.97 -0.44 -0.73 0.00 0.00 179.01 176.61 1ibx h ASP 51 N -0.41 0.25 -0.52 1.04 3.32 -1.82 -2.57 116.42 115.72 1ibx h ASP 51 Ca -0.02 -0.84 -0.19 0.00 0.02 0.00 0.00 57.03 56.00 1ibx h ASP 51 Cb 0.38 -0.08 -0.08 0.00 0.22 0.00 0.00 39.33 39.77 1ibx h ASP 51 CO -0.08 1.42 -0.17 0.61 -1.72 0.00 0.00 179.24 179.30 1ibx n GLY 52 N 1.64 0.90 0.00 2.75 0.00 -1.06 -4.26 105.19 105.16 1ibx n GLY 52 Ca -0.21 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.07 0.00 -3.83 2.61 5.66 -1.26 -3.44 114.28 111.95 1ibx n THR 53 Ca -0.09 1.07 -0.13 0.00 -3.05 0.00 0.00 64.05 61.85 1ibx n THR 53 Cb 0.55 -1.99 -0.14 0.00 -1.55 0.00 0.00 70.33 67.19 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 -1.66 0.03 -0.12 1.09 -1.05 -1.26 -4.75 118.70 110.98 1ibx s GLU 54 Ca 0.00 0.10 -0.04 0.00 -0.15 0.00 0.00 54.97 54.88 1ibx s GLU 54 Cb 0.00 -0.05 0.05 0.00 -0.44 0.00 0.00 34.13 33.69 1ibx s GLU 54 CO 0.00 -0.05 0.08 -1.17 0.95 0.00 0.00 175.26 175.07 1ibx s LEU 55 N 0.31 0.25 -0.14 1.83 1.98 -1.13 -4.69 118.68 117.09 1ibx s LEU 55 Ca -0.02 -0.32 -0.18 0.00 -2.89 0.00 0.00 54.13 50.72 1ibx s LEU 55 Cb -0.04 -0.19 -0.04 0.00 0.66 0.00 0.00 46.19 46.58 1ibx s LEU 55 CO -0.01 -0.31 0.48 0.28 -1.89 0.00 0.00 176.35 174.90 1ibx s THR 56 N 2.15 5.17 0.61 3.68 -1.32 -1.26 -4.58 115.64 120.09 1ibx s THR 56 Ca 0.03 0.93 0.28 0.00 -1.21 0.00 0.00 61.69 61.72 1ibx s THR 56 Cb -0.14 -3.81 0.35 0.00 -1.51 0.00 0.00 72.50 67.38 1ibx s THR 56 CO -0.07 0.29 1.82 -0.33 -2.21 0.00 0.00 174.62 174.12 1ibx h GLU 57 N 6.94 0.00 0.00 7.08 5.08 -1.96 -2.89 114.58 128.82 1ibx h GLU 57 Ca -0.39 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 57.97 1ibx h GLU 57 Cb 1.17 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.42 1ibx h GLU 57 CO 0.75 0.00 0.00 -3.47 -1.00 0.00 0.00 179.01 175.29 1ibx n ASP 58 N -3.44 0.00 -4.20 1.42 2.03 -1.26 -3.28 116.55 107.82 1ibx n ASP 58 Ca 0.07 0.95 -0.12 0.00 0.52 0.00 0.00 54.79 56.21 1ibx n ASP 58 Cb 0.69 -0.45 -0.10 0.00 -0.72 0.00 0.00 41.12 40.54 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 -2.80 1.16 0.53 -0.67 5.04 -1.09 -3.05 117.35 116.46 1ibx s TYR 59 Ca 0.00 -1.38 -0.10 0.00 -2.44 0.00 0.00 57.07 53.15 1ibx s TYR 59 Cb 0.00 -0.56 -0.05 0.00 0.35 0.00 0.00 41.96 41.70 1ibx s TYR 59 CO 0.00 -0.64 0.91 -0.06 -1.34 0.00 0.00 175.55 174.42 1ibx s PHE 60 N -4.16 3.56 -1.22 4.97 0.08 -1.26 -4.51 117.98 115.44 1ibx s PHE 60 Ca 0.39 1.12 -0.21 0.00 0.12 0.00 0.00 56.93 58.35 1ibx s PHE 60 Cb 0.07 -2.55 -0.01 0.00 -0.57 0.00 0.00 43.02 39.97 1ibx s PHE 60 CO 0.12 -0.43 1.82 -1.25 -0.10 0.00 0.00 175.22 175.38 1ibx s PRO 61 N -4.72 3.25 -0.76 0.24 0.04 -1.26 -4.32 135.00 127.47 1ibx s PRO 61 Ca 0.52 -1.53 -0.08 0.00 0.04 0.00 0.00 61.00 59.95 1ibx s PRO 61 Cb -0.11 -5.38 0.08 0.00 0.04 0.00 0.00 34.50 29.13 1ibx s PRO 61 CO 0.45 -3.08 0.24 -1.13 0.04 0.00 0.00 177.00 173.52 1ibx n SER 62 N 11.31 -1.68 -3.63 6.66 3.41 -1.26 -4.83 113.62 123.60 1ibx n SER 62 Ca 0.46 -0.14 -0.27 0.00 -0.26 0.00 0.00 58.87 58.65 1ibx n SER 62 Cb 0.46 -1.51 -0.11 0.00 -0.26 0.00 0.00 64.21 62.79 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 -3.17 0.26 -0.04 -3.33 3.14 -1.26 -4.94 118.33 108.99 1ibx n VAL 63 Ca 0.03 -4.18 -0.15 0.00 -2.96 0.00 0.00 64.34 57.08 1ibx n VAL 63 Cb 0.49 -1.93 -0.12 0.00 -1.06 0.00 0.00 33.84 31.23 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 5.42 0.09 -0.85 1.45 0.13 -1.93 -3.36 132.00 132.95 1ibx h PRO 64 Ca 0.21 -0.11 0.08 0.00 -0.87 0.00 0.00 66.00 65.30 1ibx h PRO 64 Cb 0.83 0.03 -0.11 0.00 0.13 0.00 0.00 31.00 31.88 1ibx h PRO 64 CO 0.55 0.92 -0.54 -0.44 -0.23 0.00 0.00 178.00 178.26 1ibx h ASP 65 N -0.69 -1.95 -4.98 1.44 5.19 -1.92 -3.41 116.42 110.11 1ibx h ASP 65 Ca -0.02 0.29 -0.17 0.00 -0.62 0.00 0.00 57.03 56.51 1ibx h ASP 65 Cb 0.98 0.86 -0.21 0.00 0.18 0.00 0.00 39.33 41.14 1ibx h ASP 65 CO 0.03 -0.23 -0.67 0.54 -3.12 0.00 0.00 179.24 175.80 1ibx s ASN 66 N -5.23 0.20 -0.44 6.45 2.20 -1.24 -4.02 114.94 112.86 1ibx s ASN 66 Ca -0.11 -0.45 0.02 0.00 -0.94 0.00 0.00 52.86 51.38 1ibx s ASN 66 Cb 0.10 0.12 0.15 0.00 -2.00 0.00 0.00 41.25 39.61 1ibx s ASN 66 CO 0.57 -0.31 0.28 0.00 -2.94 0.00 0.00 177.10 174.70 1ibx s ALA 67 N -1.44 1.89 -1.28 3.54 0.00 -1.25 -4.83 121.76 118.39 1ibx s ALA 67 Ca -0.16 -2.53 -0.16 0.00 0.00 0.00 0.00 51.96 49.11 1ibx s ALA 67 Cb -0.10 -1.79 0.10 0.00 0.00 0.00 0.00 23.12 21.34 1ibx s ALA 67 CO -0.01 -2.06 1.66 0.39 0.00 0.00 0.00 175.76 175.74 1ibx n GLU 68 N 3.33 3.25 -2.91 0.00 1.02 -1.24 -3.93 120.64 120.16 1ibx n GLU 68 Ca 0.15 -3.45 -0.42 0.00 -0.02 0.00 0.00 57.16 53.43 1ibx n GLU 68 Cb 0.38 -3.35 -0.04 0.00 -0.02 0.00 0.00 31.44 28.41 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 3.32 4.10 -0.25 -4.62 1.02 -1.26 -1.87 118.68 119.13 1ibx s LEU 69 Ca 0.50 1.04 -0.14 0.00 0.02 0.00 0.00 54.13 55.55 1ibx s LEU 69 Cb 0.02 -3.17 -0.04 0.00 0.02 0.00 0.00 46.19 43.02 1ibx s LEU 69 CO 0.05 -0.48 0.34 -0.69 0.02 0.00 0.00 176.35 175.59 1ibx s VAL 70 N 2.69 5.21 0.18 -1.59 1.01 0.13 -1.38 120.40 126.65 1ibx s VAL 70 Ca 0.35 0.54 -0.32 0.00 0.00 0.00 0.00 61.98 62.55 1ibx s VAL 70 Cb -0.15 -3.67 -0.11 0.00 0.00 0.00 0.00 36.38 32.44 1ibx s VAL 70 CO 0.08 0.21 1.68 -1.48 0.00 0.00 0.00 175.10 175.58 1ibx s LEU 71 N 1.77 4.37 -0.08 3.92 0.05 -1.10 -3.24 118.68 124.36 1ibx s LEU 71 Ca 0.15 2.76 -0.03 0.00 0.05 0.00 0.00 54.13 57.06 1ibx s LEU 71 Cb -0.15 -3.59 0.04 0.00 -2.05 0.00 0.00 46.19 40.43 1ibx s LEU 71 CO 0.09 -0.92 0.05 -0.22 -0.55 0.00 0.00 176.35 174.80 1ibx s LEU 72 N 1.37 0.33 -0.59 1.48 0.20 -0.80 -3.48 118.68 117.18 1ibx s LEU 72 Ca 0.74 -0.15 0.04 0.00 0.69 0.00 0.00 54.13 55.46 1ibx s LEU 72 Cb -0.47 -0.25 0.17 0.00 -0.43 0.00 0.00 46.19 45.21 1ibx s LEU 72 CO 0.32 -0.26 0.43 0.28 -0.29 0.00 0.00 176.35 176.83 1ibx s THR 73 N 2.11 1.98 0.27 3.68 -1.32 -1.26 -0.83 115.64 120.27 1ibx s THR 73 Ca 0.04 -3.65 -0.04 0.00 -1.21 0.00 0.00 61.69 56.83 1ibx s THR 73 Cb -0.13 -2.32 -0.02 0.00 -1.51 0.00 0.00 72.50 68.53 1ibx s THR 73 CO -0.05 -1.07 0.35 -0.22 -2.21 0.00 0.00 174.62 171.42 1ibx s LEU 74 N -0.86 0.93 0.28 9.08 2.96 -1.26 -4.93 118.68 124.88 1ibx s LEU 74 Ca 0.27 -1.33 0.24 0.00 -0.22 0.00 0.00 54.13 53.09 1ibx s LEU 74 Cb -0.03 1.13 1.01 0.00 0.50 0.00 0.00 46.19 48.79 1ibx s LEU 74 CO -0.17 -1.09 1.73 0.61 -1.32 0.00 0.00 176.35 176.11 1ibx n GLY 75 N -0.43 -1.29 3.66 7.98 0.00 -1.26 -4.72 105.19 109.12 1ibx n GLY 75 Ca 0.01 0.09 -0.24 0.00 0.00 0.00 0.00 46.02 45.89 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 -3.34 2.35 0.59 1.61 -2.07 -1.26 -5.13 119.66 112.41 1ibx s GLN 76 Ca 0.04 -1.31 -0.05 0.00 -1.82 0.00 0.00 55.36 52.22 1ibx s GLN 76 Cb 0.09 -2.23 0.02 0.00 -1.09 0.00 0.00 33.01 29.79 1ibx s GLN 76 CO 0.40 0.39 0.89 0.00 -1.32 0.00 0.00 175.29 175.65 1ibx s ALA 77 N -2.13 3.34 0.13 2.60 0.00 -1.26 -4.92 121.76 119.52 1ibx s ALA 77 Ca 0.30 -0.78 -0.30 0.00 0.00 0.00 0.00 51.96 51.18 1ibx s ALA 77 Cb -0.07 -2.54 -0.06 0.00 0.00 0.00 0.00 23.12 20.44 1ibx s ALA 77 CO 0.20 -0.83 0.97 -0.46 0.00 0.00 0.00 175.76 175.64 1ibx s TRP 78 N -2.98 3.81 -0.40 0.00 -0.00 -1.22 -4.99 118.94 113.16 1ibx s TRP 78 Ca 0.54 1.79 0.09 0.00 -0.00 0.00 0.00 56.10 58.52 1ibx s TRP 78 Cb -0.10 -3.07 0.27 0.00 -0.00 0.00 0.00 33.47 30.57 1ibx s TRP 78 CO 0.44 0.15 0.57 0.94 -0.00 0.00 0.00 176.95 179.06 1ibx n GLN 79 N 2.61 0.87 -3.86 5.86 -0.06 -1.26 -4.01 117.38 117.52 1ibx n GLN 79 Ca 0.02 -3.33 -0.29 0.00 -2.00 0.00 0.00 57.00 51.39 1ibx n GLN 79 Cb 0.49 -1.36 -0.13 0.00 -4.06 0.00 0.00 30.24 25.17 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 -1.50 2.33 0.00 1.69 0.00 -1.24 -5.08 107.32 103.52 1ibx s GLY 80 Ca 0.36 -3.21 0.05 0.00 0.00 0.00 0.00 44.72 41.93 1ibx s GLY 80 CO -0.10 1.19 0.77 -2.39 0.00 0.00 0.00 173.10 172.57