#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9d s ILE 4 N 0.00 3.24 0.06 -0.18 1.01 -1.25 -2.67 121.20 121.43 3i9d s ILE 4 Ca 0.00 -1.19 -0.01 0.00 0.00 0.00 0.00 60.65 59.45 3i9d s ILE 4 Cb 0.00 -2.80 -0.04 0.00 0.01 0.00 0.00 42.46 39.63 3i9d s ILE 4 CO 0.00 -0.05 0.23 -0.60 0.00 0.00 0.00 174.94 174.52 3i9d s ARG 5 N 1.32 3.47 -0.17 2.79 3.52 -0.76 -3.20 118.95 125.92 3i9d s ARG 5 Ca -0.03 -0.37 -0.04 0.00 -0.13 0.00 0.00 55.73 55.16 3i9d s ARG 5 Cb -0.19 -3.02 0.06 0.00 -1.56 0.00 0.00 34.95 30.24 3i9d s ARG 5 CO -0.00 0.60 0.07 0.96 -0.81 0.00 0.00 175.30 176.11 3i9d s ILE 6 N -1.51 0.10 -0.96 4.11 -5.25 -1.12 0.13 121.20 116.71 3i9d s ILE 6 Ca 0.35 -0.26 -0.18 0.00 -0.99 0.00 0.00 60.65 59.57 3i9d s ILE 6 Cb -0.13 -0.70 0.14 0.00 2.95 0.00 0.00 42.46 44.73 3i9d s ILE 6 CO 0.26 -0.24 1.14 -0.54 -1.79 0.00 0.00 174.94 173.78 3i9d s LYS 7 N 2.05 3.66 -0.57 0.37 1.02 -1.18 -3.29 119.74 121.80 3i9d s LYS 7 Ca 0.01 -1.91 -0.24 0.00 0.02 0.00 0.00 55.97 53.86 3i9d s LYS 7 Cb -0.16 -4.90 0.05 0.00 -0.52 0.00 0.00 37.83 32.29 3i9d s LYS 7 CO -0.08 -1.74 0.94 -0.51 -0.92 0.00 0.00 175.35 173.04 3i9d s LEU 8 N 2.37 4.16 0.00 3.17 1.43 -0.68 -3.11 118.68 126.02 3i9d s LEU 8 Ca 0.33 -0.48 0.00 0.00 -1.03 0.00 0.00 54.13 52.95 3i9d s LEU 8 Cb -0.05 -2.74 0.00 0.00 0.03 0.00 0.00 46.19 43.44 3i9d s LEU 8 CO -0.08 -1.26 0.04 0.54 0.23 0.00 0.00 176.35 175.81 3i9d n ARG 9 N 7.49 1.32 -2.36 1.70 1.74 -1.25 -1.83 116.66 123.47 3i9d n ARG 9 Ca 0.00 -1.87 0.00 0.00 -0.77 0.00 0.00 57.85 55.22 3i9d n ARG 9 Cb 0.47 0.45 0.00 0.00 -1.02 0.00 0.00 32.46 32.36 3i9d n ARG 9 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3i9d n GLY 10 N 1.85 -0.15 0.51 -0.13 0.00 -1.24 -1.80 105.19 104.23 3i9d n GLY 10 Ca -0.09 -1.47 -0.05 0.00 0.00 0.00 0.00 46.02 44.41 3i9d n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3i9d n PHE 11 N 9.00 0.00 -2.12 1.61 0.99 -1.26 0.17 117.46 125.85 3i9d n PHE 11 Ca 0.00 0.00 -0.37 0.00 -0.00 0.00 0.00 57.45 57.08 3i9d n PHE 11 Cb 0.00 -0.26 -0.03 0.00 -1.00 0.00 0.00 39.48 38.19 3i9d n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 3i9d s ASP 12 N -5.86 5.40 0.59 4.37 3.68 -1.26 -4.57 116.67 119.02 3i9d s ASP 12 Ca -0.15 0.03 0.36 0.00 2.13 0.00 0.00 52.55 54.92 3i9d s ASP 12 Cb 0.02 -2.54 1.84 0.00 -1.45 0.00 0.00 42.92 40.79 3i9d s ASP 12 CO 0.22 -2.34 2.18 1.12 0.13 0.00 0.00 175.17 176.48 3i9d h HIS 13 N 13.64 0.00 0.00 -5.34 2.07 -1.91 -1.62 115.15 121.99 3i9d h HIS 13 Ca -0.20 0.00 -0.02 0.00 -2.85 0.00 0.00 60.37 57.30 3i9d h HIS 13 Cb 1.12 0.00 -0.00 0.00 2.57 0.00 0.00 27.41 31.10 3i9d h HIS 13 CO 1.09 0.04 -0.12 -0.22 -3.07 0.00 0.00 177.93 175.65 3i9d h LYS 14 N 0.00 0.00 0.00 5.12 3.64 -2.00 -3.05 116.57 120.28 3i9d h LYS 14 Ca -0.00 0.00 -0.24 0.00 -1.27 0.00 0.00 60.65 59.14 3i9d h LYS 14 Cb 0.23 0.00 -0.04 0.00 -0.41 0.00 0.00 32.23 32.01 3i9d h LYS 14 CO 0.00 0.12 -1.85 0.25 -2.27 0.00 0.00 179.45 175.71 3i9d n THR 15 N -3.37 0.84 0.32 1.00 -2.24 -0.81 -4.19 114.28 105.83 3i9d n THR 15 Ca -0.01 -0.26 0.17 0.00 -2.27 0.00 0.00 64.05 61.68 3i9d n THR 15 Cb 0.30 -1.37 0.92 0.00 -2.10 0.00 0.00 70.33 68.08 3i9d n THR 15 CO 0.00 0.00 0.00 0.25 -0.57 0.00 0.00 175.07 174.75 3i9d h LEU 16 N -0.29 0.00 0.00 3.22 7.12 -1.42 0.38 115.31 124.32 3i9d h LEU 16 Ca -0.36 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.65 3i9d h LEU 16 Cb 1.42 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.55 3i9d h LEU 16 CO -0.15 0.00 -1.49 -0.67 -0.13 0.00 0.00 178.44 176.00 3i9d n ASP 17 N -3.01 0.43 0.01 1.25 4.64 -1.15 -2.97 116.55 115.75 3i9d n ASP 17 Ca -0.02 -0.28 -0.18 0.00 -1.38 0.00 0.00 54.79 52.94 3i9d n ASP 17 Cb 0.31 1.41 -0.12 0.00 -1.04 0.00 0.00 41.12 41.68 3i9d n ASP 17 CO 0.00 0.00 0.00 0.00 -0.82 0.00 0.00 177.20 176.38 3i9d h ALA 18 N 2.36 0.03 0.00 -1.67 0.00 -0.44 -2.22 119.26 117.32 3i9d h ALA 18 Ca 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 54.91 54.33 3i9d h ALA 18 Cb 0.82 0.05 0.00 0.00 0.00 0.00 0.00 17.79 18.65 3i9d h ALA 18 CO 0.00 0.31 -0.08 0.66 0.00 0.00 0.00 179.25 180.14 3i9d h SER 19 N -0.24 0.00 1.15 0.00 4.64 -1.54 -2.89 113.55 114.67 3i9d h SER 19 Ca -0.08 -0.03 0.00 0.00 -0.47 0.00 0.00 61.79 61.21 3i9d h SER 19 Cb 1.34 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.43 3i9d h SER 19 CO 0.11 0.01 -0.28 0.00 -0.87 0.00 0.00 176.83 175.81 3i9d n ALA 20 N -1.82 2.61 0.89 5.18 0.00 -1.16 -2.88 120.51 123.34 3i9d n ALA 20 Ca 0.05 -0.14 0.10 0.00 0.00 0.00 0.00 53.44 53.45 3i9d n ALA 20 Cb 0.44 -1.33 -0.02 0.00 0.00 0.00 0.00 19.45 18.54 3i9d n ALA 20 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3i9d n GLN 21 N -2.11 1.31 -0.05 0.00 7.27 -0.84 -4.27 117.38 118.70 3i9d n GLN 21 Ca 0.05 -0.81 -0.22 0.00 0.07 0.00 0.00 57.00 56.09 3i9d n GLN 21 Cb 0.42 -1.40 -0.13 0.00 2.41 0.00 0.00 30.24 31.55 3i9d n GLN 21 CO 0.00 0.00 0.00 1.17 0.07 0.00 0.00 177.06 178.30 3i9d n LYS 22 N -0.23 0.67 0.30 3.69 0.00 -1.16 -3.60 118.16 117.82 3i9d n LYS 22 Ca 0.08 0.38 0.18 0.00 0.00 0.00 0.00 58.31 58.95 3i9d n LYS 22 Cb 0.40 -1.70 0.98 0.00 0.00 0.00 0.00 35.03 34.71 3i9d n LYS 22 CO 0.00 0.00 0.00 0.82 0.00 0.00 0.00 177.40 178.22 3i9d h ILE 23 N -0.42 0.00 0.12 3.15 2.04 -1.72 0.29 117.51 120.96 3i9d h ILE 23 Ca -0.42 0.00 -0.29 0.00 1.00 0.00 0.00 64.86 65.15 3i9d h ILE 23 Cb 1.71 0.80 -0.00 0.00 -0.74 0.00 0.00 36.82 38.58 3i9d h ILE 23 CO -0.07 0.00 -1.43 0.58 0.00 0.00 0.00 178.15 177.23 3i9d h VAL 24 N 0.00 1.27 0.00 1.67 2.07 -1.74 -3.26 116.25 116.26 3i9d h VAL 24 Ca 0.00 -2.90 -0.01 0.00 0.82 0.00 0.00 66.70 64.61 3i9d h VAL 24 Cb 0.18 2.82 -0.00 0.00 -1.52 0.00 0.00 31.29 32.76 3i9d h VAL 24 CO 0.00 0.84 -0.85 -0.33 0.02 0.00 0.00 177.57 177.25 3i9d h GLU 25 N 0.07 0.00 -0.43 1.57 5.08 -0.88 -2.94 114.58 117.04 3i9d h GLU 25 Ca -0.20 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.16 3i9d h GLU 25 Cb 2.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 31.25 3i9d h GLU 25 CO 0.17 0.03 0.00 0.00 -1.00 0.00 0.00 179.01 178.21 3i9d n ALA 26 N -2.18 2.55 0.02 3.43 0.00 0.75 -3.53 120.51 121.53 3i9d n ALA 26 Ca 0.00 -0.68 -0.02 0.00 0.00 0.00 0.00 53.44 52.74 3i9d n ALA 26 Cb 0.57 -0.98 -0.01 0.00 0.00 0.00 0.00 19.45 19.03 3i9d n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i9d n ALA 27 N 0.54 2.66 0.01 0.00 0.00 -1.22 -4.58 120.51 117.92 3i9d n ALA 27 Ca 0.12 -0.14 0.01 0.00 0.00 0.00 0.00 53.44 53.43 3i9d n ALA 27 Cb 0.37 0.25 0.04 0.00 0.00 0.00 0.00 19.45 20.11 3i9d n ALA 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i9d n ARG 28 N -3.58 0.01 -2.25 0.00 1.74 -1.11 -1.00 116.66 110.47 3i9d n ARG 28 Ca -0.03 0.49 -0.27 0.00 -0.77 0.00 0.00 57.85 57.27 3i9d n ARG 28 Cb 0.17 -1.55 0.01 0.00 -1.02 0.00 0.00 32.46 30.07 3i9d n ARG 28 CO 0.00 0.00 0.00 -2.13 -1.52 0.00 0.00 177.63 173.98 3i9d n ARG 29 N -1.54 3.44 0.00 5.56 0.63 -1.23 -4.59 116.66 118.93 3i9d n ARG 29 Ca -0.00 -4.30 0.00 0.00 -0.92 0.00 0.00 57.85 52.63 3i9d n ARG 29 Cb 0.02 -2.26 0.00 0.00 0.45 0.00 0.00 32.46 30.67 3i9d n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 3i9d n SER 30 N -0.58 0.00 0.00 6.15 3.41 -0.17 -4.94 113.62 117.49 3i9d n SER 30 Ca 0.42 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 59.03 3i9d n SER 30 Cb 0.75 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.70 3i9d n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3i9d n GLY 31 N 0.00 -0.58 3.85 5.00 0.00 -1.07 -4.42 105.19 107.97 3i9d n GLY 31 Ca 0.00 -1.10 -0.36 0.00 0.00 0.00 0.00 46.02 44.57 3i9d n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i9d s ALA 32 N -1.00 3.64 0.00 4.61 0.00 -1.26 -4.78 121.76 122.98 3i9d s ALA 32 Ca 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 51.96 51.74 3i9d s ALA 32 Cb 0.00 -2.42 0.00 0.00 0.00 0.00 0.00 23.12 20.70 3i9d s ALA 32 CO 0.00 0.49 0.00 1.04 0.00 0.00 0.00 175.76 177.29 3i9d n GLN 33 N 1.00 0.00 -4.06 0.00 6.02 -1.26 -4.12 117.38 114.96 3i9d n GLN 33 Ca -0.07 0.00 -0.14 0.00 -0.01 0.00 0.00 57.00 56.78 3i9d n GLN 33 Cb 0.52 0.00 -0.13 0.00 1.02 0.00 0.00 30.24 31.65 3i9d n GLN 33 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 3i9d s VAL 34 N 0.00 0.33 -0.45 5.09 1.01 -1.26 -2.49 120.40 122.63 3i9d s VAL 34 Ca 0.00 -0.48 -0.25 0.00 0.00 0.00 0.00 61.98 61.25 3i9d s VAL 34 Cb 0.00 -0.34 0.03 0.00 0.00 0.00 0.00 36.38 36.07 3i9d s VAL 34 CO 0.00 -0.11 0.91 -0.94 0.00 0.00 0.00 175.10 174.96 3i9d s SER 35 N -0.63 6.51 0.68 3.32 1.04 0.12 -4.99 113.70 119.75 3i9d s SER 35 Ca -0.04 0.16 -0.12 0.00 0.48 0.00 0.00 55.95 56.43 3i9d s SER 35 Cb -0.05 -2.44 -0.10 0.00 0.10 0.00 0.00 66.02 63.52 3i9d s SER 35 CO -0.00 -1.01 -0.54 0.61 0.98 0.00 0.00 173.24 173.28 3i9d n GLY 36 N 4.86 -3.22 3.56 7.32 0.00 -1.26 -3.46 105.19 113.00 3i9d n GLY 36 Ca 0.06 -0.54 -0.48 0.00 0.00 0.00 0.00 46.02 45.06 3i9d n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3i9d n PRO 37 N 1.71 1.66 -3.29 1.61 -0.02 -1.26 -4.70 135.00 130.70 3i9d n PRO 37 Ca -0.01 0.51 -0.44 0.00 -2.02 0.00 0.00 63.50 61.54 3i9d n PRO 37 Cb 0.39 -2.74 -0.07 0.00 -0.02 0.00 0.00 33.50 31.05 3i9d n PRO 37 CO 0.00 0.00 0.00 0.96 1.98 0.00 0.00 175.50 178.44 3i9d s ILE 38 N 6.66 5.08 -0.62 4.25 -4.36 0.21 -4.95 121.20 127.47 3i9d s ILE 38 Ca 1.02 -0.71 -0.26 0.00 -0.26 0.00 0.00 60.65 60.44 3i9d s ILE 38 Cb -0.66 -4.17 -0.04 0.00 1.25 0.00 0.00 42.46 38.85 3i9d s ILE 38 CO 0.46 -0.62 1.99 -2.16 0.24 0.00 0.00 174.94 174.85 3i9d s PRO 39 N 2.09 2.49 0.66 0.37 0.04 -1.26 -1.08 135.00 138.30 3i9d s PRO 39 Ca 0.10 0.69 -0.12 0.00 0.04 0.00 0.00 61.00 61.71 3i9d s PRO 39 Cb -0.21 -4.49 -0.01 0.00 0.04 0.00 0.00 34.50 29.83 3i9d s PRO 39 CO 0.10 -2.94 1.05 -0.51 0.04 0.00 0.00 177.00 174.74 3i9d s LEU 40 N 9.94 3.22 0.28 -3.56 1.43 -1.21 -4.95 118.68 123.82 3i9d s LEU 40 Ca 0.74 1.60 -0.29 0.00 -1.03 0.00 0.00 54.13 55.15 3i9d s LEU 40 Cb -0.13 -4.50 -0.10 0.00 0.03 0.00 0.00 46.19 41.50 3i9d s LEU 40 CO 0.20 -1.26 1.34 -2.16 0.23 0.00 0.00 176.35 174.70 3i9d s PRO 41 N -4.89 4.35 0.62 1.29 0.04 -1.26 -4.29 135.00 130.85 3i9d s PRO 41 Ca 0.58 2.19 -0.16 0.00 0.04 0.00 0.00 61.00 63.66 3i9d s PRO 41 Cb -0.13 -3.11 -0.02 0.00 0.04 0.00 0.00 34.50 31.27 3i9d s PRO 41 CO 0.51 -0.25 1.09 0.99 0.04 0.00 0.00 177.00 179.38 3i9d s THR 42 N -0.57 3.51 -0.89 1.26 2.01 -1.26 -4.63 115.64 115.06 3i9d s THR 42 Ca 0.53 0.72 -0.01 0.00 0.31 0.00 0.00 61.69 63.24 3i9d s THR 42 Cb -0.39 -3.25 0.23 0.00 0.01 0.00 0.00 72.50 69.10 3i9d s THR 42 CO 0.47 -0.41 0.82 0.54 -0.69 0.00 0.00 174.62 175.34 3i9d n ARG 43 N -2.15 2.71 -1.67 4.92 5.12 -1.07 -5.01 116.66 119.50 3i9d n ARG 43 Ca 0.10 -4.50 -0.35 0.00 -1.93 0.00 0.00 57.85 51.17 3i9d n ARG 43 Cb 0.52 -2.41 0.07 0.00 -1.16 0.00 0.00 32.46 29.49 3i9d n ARG 43 CO 0.00 0.00 0.00 0.08 -1.93 0.00 0.00 177.63 175.78 3i9d s VAL 44 N -1.53 2.35 -0.09 1.55 1.01 -1.26 -3.44 120.40 118.99 3i9d s VAL 44 Ca 0.29 0.20 -0.01 0.00 0.00 0.00 0.00 61.98 62.45 3i9d s VAL 44 Cb -0.05 -2.92 0.03 0.00 0.00 0.00 0.00 36.38 33.44 3i9d s VAL 44 CO -0.11 -0.07 -0.02 -0.13 0.00 0.00 0.00 175.10 174.77 3i9d s ARG 45 N -3.63 0.91 0.10 2.72 1.81 -0.94 -4.95 118.95 114.97 3i9d s ARG 45 Ca 0.77 -0.05 0.10 0.00 -1.72 0.00 0.00 55.73 54.83 3i9d s ARG 45 Cb -0.31 -1.25 -0.04 0.00 -0.45 0.00 0.00 34.95 32.90 3i9d s ARG 45 CO 0.40 -0.32 -0.26 1.03 -0.68 0.00 0.00 175.30 175.48 3i9d s ARG 46 N 1.88 1.50 -0.13 3.54 0.52 -1.26 0.78 118.95 125.78 3i9d s ARG 46 Ca 0.05 -1.25 -0.06 0.00 -0.52 0.00 0.00 55.73 53.94 3i9d s ARG 46 Cb -0.13 -1.87 0.05 0.00 0.52 0.00 0.00 34.95 33.52 3i9d s ARG 46 CO -0.06 0.46 0.30 -0.59 0.02 0.00 0.00 175.30 175.42 3i9d s PHE 47 N -0.98 -0.42 -0.08 -0.53 -0.12 -1.04 -5.03 117.98 109.76 3i9d s PHE 47 Ca 0.13 0.96 0.01 0.00 -0.05 0.00 0.00 56.93 57.97 3i9d s PHE 47 Cb -0.10 0.11 -0.03 0.00 -0.63 0.00 0.00 43.02 42.37 3i9d s PHE 47 CO 0.05 -0.28 -0.08 0.99 -0.05 0.00 0.00 175.22 175.85 3i9d s THR 48 N 1.40 3.56 0.13 -4.49 2.01 -1.26 -2.52 115.64 114.47 3i9d s THR 48 Ca -0.09 -0.52 -0.09 0.00 0.31 0.00 0.00 61.69 61.31 3i9d s THR 48 Cb -0.10 -2.47 -0.01 0.00 0.01 0.00 0.00 72.50 69.94 3i9d s THR 48 CO -0.10 0.58 0.23 -0.69 -0.69 0.00 0.00 174.62 173.95 3i9d s VAL 49 N -0.51 0.11 -0.00 3.82 1.01 -0.97 -5.02 120.40 118.83 3i9d s VAL 49 Ca 0.07 -1.30 -0.30 0.00 0.00 0.00 0.00 61.98 60.45 3i9d s VAL 49 Cb -0.12 -1.60 -0.05 0.00 0.00 0.00 0.00 36.38 34.61 3i9d s VAL 49 CO 0.02 -0.48 1.35 -0.63 0.00 0.00 0.00 175.10 175.36 3i9d s ILE 50 N -3.92 3.83 0.18 2.22 -1.09 -1.26 -1.87 121.20 119.29 3i9d s ILE 50 Ca 0.11 1.21 -0.16 0.00 -2.23 0.00 0.00 60.65 59.58 3i9d s ILE 50 Cb 0.04 -3.78 0.14 0.00 -1.58 0.00 0.00 42.46 37.28 3i9d s ILE 50 CO -0.05 0.01 1.66 0.03 -1.23 0.00 0.00 174.94 175.35 3i9d h ARG 51 N 7.66 0.00 -7.77 2.79 3.08 -1.85 -3.44 114.38 114.86 3i9d h ARG 51 Ca -0.37 -0.00 -0.43 0.00 0.07 0.00 0.00 59.98 59.24 3i9d h ARG 51 Cb 1.18 -0.00 0.18 0.00 0.08 0.00 0.00 29.97 31.41 3i9d h ARG 51 CO 0.89 0.00 0.36 0.20 -1.07 0.00 0.00 179.97 180.36 3i9d s GLY 52 N -3.16 1.77 -0.15 0.04 0.00 -1.26 -5.02 107.32 99.53 3i9d s GLY 52 Ca -0.14 -1.26 0.19 0.00 0.00 0.00 0.00 44.72 43.51 3i9d s GLY 52 CO 0.72 -0.41 0.18 -1.55 0.00 0.00 0.00 173.10 172.03 3i9d n PRO 53 N -4.08 0.71 0.00 2.90 -0.04 -1.26 -4.91 135.00 128.31 3i9d n PRO 53 Ca 0.16 -0.06 0.00 0.00 -0.04 0.00 0.00 63.50 63.56 3i9d n PRO 53 Cb 0.59 -1.51 0.00 0.00 -0.04 0.00 0.00 33.50 32.54 3i9d n PRO 53 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 3i9d n PHE 54 N -2.61 0.00 -3.28 0.54 7.35 -1.26 -5.06 117.46 113.14 3i9d n PHE 54 Ca -0.25 0.00 -0.06 0.00 -0.76 0.00 0.00 57.45 56.38 3i9d n PHE 54 Cb 0.99 0.00 -0.05 0.00 0.35 0.00 0.00 39.48 40.77 3i9d n PHE 54 CO 0.00 0.00 0.00 0.15 -0.76 0.00 0.00 176.76 176.15 3i9d s LYS 55 N 0.00 0.43 -0.36 -4.13 1.02 -1.26 -4.98 119.74 110.47 3i9d s LYS 55 Ca 0.00 0.34 0.13 0.00 0.02 0.00 0.00 55.97 56.46 3i9d s LYS 55 Cb 0.00 -0.21 0.42 0.00 -0.52 0.00 0.00 37.83 37.52 3i9d s LYS 55 CO 0.00 -0.92 1.29 0.72 -0.92 0.00 0.00 175.35 175.52 3i9d n HIS 56 N 5.37 -1.26 -0.01 3.18 8.25 -1.26 -5.04 115.22 124.44 3i9d n HIS 56 Ca 0.00 -2.08 -0.00 0.00 -0.26 0.00 0.00 57.72 55.38 3i9d n HIS 56 Cb 0.50 1.00 -0.00 0.00 1.12 0.00 0.00 29.99 32.61 3i9d n HIS 56 CO 0.00 0.00 0.00 1.17 0.64 0.00 0.00 176.34 178.15 3i9d n LYS 57 N -0.69 -0.01 -1.58 -0.41 0.00 -1.26 -4.36 118.16 109.85 3i9d n LYS 57 Ca -0.03 0.04 -0.30 0.00 0.00 0.00 0.00 58.31 58.03 3i9d n LYS 57 Cb 0.85 -0.06 0.09 0.00 0.00 0.00 0.00 35.03 35.91 3i9d n LYS 57 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.40 176.89 3i9d s ASP 58 N -5.01 4.43 -0.22 3.14 1.01 -1.26 -4.65 116.67 114.10 3i9d s ASP 58 Ca -0.00 1.24 -0.06 0.00 0.71 0.00 0.00 52.55 54.43 3i9d s ASP 58 Cb 0.00 -1.95 0.02 0.00 1.01 0.00 0.00 42.92 42.01 3i9d s ASP 58 CO 0.02 -2.00 0.12 -0.24 0.21 0.00 0.00 175.17 173.28 3i9d n SER 59 N -3.44 -3.72 -0.98 0.27 2.88 -1.26 -4.93 113.62 102.43 3i9d n SER 59 Ca 0.07 1.26 0.00 0.00 -1.33 0.00 0.00 58.87 58.87 3i9d n SER 59 Cb 0.57 -4.91 0.00 0.00 -0.75 0.00 0.00 64.21 59.12 3i9d n SER 59 CO 0.00 0.00 0.00 0.54 -1.23 0.00 0.00 175.04 174.35 3i9d n ARG 60 N 1.12 1.50 -3.78 -1.46 1.74 -1.26 -4.08 116.66 110.44 3i9d n ARG 60 Ca -0.21 0.00 -0.13 0.00 -0.77 0.00 0.00 57.85 56.75 3i9d n ARG 60 Cb 0.32 0.00 -0.12 0.00 -1.02 0.00 0.00 32.46 31.64 3i9d n ARG 60 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 3i9d s GLU 61 N -0.90 0.24 0.01 5.56 2.12 -0.78 -4.73 118.70 120.21 3i9d s GLU 61 Ca 0.00 0.35 0.00 0.00 0.36 0.00 0.00 54.97 55.68 3i9d s GLU 61 Cb 0.00 0.07 -0.01 0.00 0.26 0.00 0.00 34.13 34.46 3i9d s GLU 61 CO 0.00 -0.06 -0.02 -3.38 -0.54 0.00 0.00 175.26 171.26 3i9d s HIS 62 N 0.34 0.16 0.49 5.30 -3.43 -1.26 -2.30 115.29 114.58 3i9d s HIS 62 Ca -0.02 -0.22 0.03 0.00 -0.80 0.00 0.00 55.06 54.06 3i9d s HIS 62 Cb -0.03 -0.11 -0.02 0.00 -1.43 0.00 0.00 32.58 30.99 3i9d s HIS 62 CO -0.01 -0.07 0.06 -0.06 -2.00 0.00 0.00 174.74 172.65 3i9d s PHE 63 N -0.58 2.00 0.20 0.38 0.08 -1.05 -4.97 117.98 114.04 3i9d s PHE 63 Ca -0.06 -0.87 0.07 0.00 0.12 0.00 0.00 56.93 56.19 3i9d s PHE 63 Cb -0.04 -1.69 -0.05 0.00 -0.57 0.00 0.00 43.02 40.67 3i9d s PHE 63 CO -0.00 0.19 -0.14 -1.83 -0.10 0.00 0.00 175.22 173.34 3i9d s GLU 64 N -3.89 1.31 -0.39 0.44 -1.05 -1.26 -2.50 118.70 111.35 3i9d s GLU 64 Ca 0.16 -1.58 0.02 0.00 -0.15 0.00 0.00 54.97 53.42 3i9d s GLU 64 Cb 0.03 -1.07 0.15 0.00 -0.44 0.00 0.00 34.13 32.80 3i9d s GLU 64 CO 0.09 0.17 0.28 -1.17 0.95 0.00 0.00 175.26 175.57 3i9d s LEU 65 N -3.30 1.41 -0.81 1.83 2.96 0.23 -4.97 118.68 116.03 3i9d s LEU 65 Ca 0.22 -2.66 -0.24 0.00 -0.22 0.00 0.00 54.13 51.24 3i9d s LEU 65 Cb -0.00 -0.50 0.06 0.00 0.50 0.00 0.00 46.19 46.25 3i9d s LEU 65 CO 0.06 -0.24 1.22 -0.13 -1.32 0.00 0.00 176.35 175.94 3i9d s ARG 66 N 0.50 3.32 -1.02 1.98 0.52 -1.26 -2.22 118.95 120.76 3i9d s ARG 66 Ca 0.25 -0.81 -0.23 0.00 -0.52 0.00 0.00 55.73 54.42 3i9d s ARG 66 Cb -0.11 -4.58 0.02 0.00 0.52 0.00 0.00 34.95 30.81 3i9d s ARG 66 CO -0.09 -2.03 1.64 0.99 0.02 0.00 0.00 175.30 175.84 3i9d s THR 67 N 4.72 3.79 0.96 0.02 2.01 -1.22 -4.29 115.64 121.63 3i9d s THR 67 Ca 0.34 -0.78 -0.14 0.00 0.31 0.00 0.00 61.69 61.42 3i9d s THR 67 Cb -0.08 -4.75 0.22 0.00 0.01 0.00 0.00 72.50 67.90 3i9d s THR 67 CO 0.04 -1.62 0.50 1.41 -0.69 0.00 0.00 174.62 174.27 3i9d n HIS 68 N 10.55 -2.78 -3.69 4.92 8.25 0.45 -2.61 115.22 130.32 3i9d n HIS 68 Ca 0.37 -0.33 -0.13 0.00 -0.26 0.00 0.00 57.72 57.37 3i9d n HIS 68 Cb 0.49 -1.01 -0.07 0.00 1.12 0.00 0.00 29.99 30.52 3i9d n HIS 68 CO 0.00 0.00 0.00 -0.80 0.64 0.00 0.00 176.34 176.18 3i9d s ASN 69 N -2.37 -0.25 -0.30 0.41 0.01 -1.26 -3.69 114.94 107.49 3i9d s ASN 69 Ca 0.39 -0.01 -0.16 0.00 -0.71 0.00 0.00 52.86 52.36 3i9d s ASN 69 Cb -0.07 0.40 0.18 0.00 0.41 0.00 0.00 41.25 42.17 3i9d s ASN 69 CO 0.33 -0.63 1.15 -0.60 -1.51 0.00 0.00 177.10 175.83 3i9d s ARG 70 N -2.36 0.11 0.12 -0.60 3.52 -0.76 -3.35 118.95 115.63 3i9d s ARG 70 Ca -0.06 0.21 0.06 0.00 -0.13 0.00 0.00 55.73 55.81 3i9d s ARG 70 Cb -0.01 0.12 -0.04 0.00 -1.56 0.00 0.00 34.95 33.46 3i9d s ARG 70 CO -0.02 -0.10 0.00 -1.17 -0.81 0.00 0.00 175.30 173.20 3i9d s LEU 71 N 2.83 3.41 -0.11 -0.88 2.96 -0.25 -1.69 118.68 124.95 3i9d s LEU 71 Ca -0.05 -0.26 -0.17 0.00 -0.22 0.00 0.00 54.13 53.43 3i9d s LEU 71 Cb -0.08 -2.11 0.04 0.00 0.50 0.00 0.00 46.19 44.54 3i9d s LEU 71 CO -0.10 0.14 0.43 -0.69 -1.32 0.00 0.00 176.35 174.81 3i9d s VAL 72 N -1.46 0.02 -0.01 1.68 1.01 -1.21 0.64 120.40 121.06 3i9d s VAL 72 Ca 0.26 -0.14 0.03 0.00 0.00 0.00 0.00 61.98 62.13 3i9d s VAL 72 Cb -0.11 -0.66 -0.00 0.00 0.00 0.00 0.00 36.38 35.61 3i9d s VAL 72 CO 0.18 -0.08 -0.10 -1.81 0.00 0.00 0.00 175.10 173.30 3i9d s ASP 73 N -0.38 1.25 -0.19 3.32 1.11 -1.22 -2.79 116.67 117.76 3i9d s ASP 73 Ca -0.05 -0.19 -0.04 0.00 0.18 0.00 0.00 52.55 52.44 3i9d s ASP 73 Cb -0.03 -0.21 -0.02 0.00 1.07 0.00 0.00 42.92 43.72 3i9d s ASP 73 CO 0.03 0.11 -0.02 0.27 1.18 0.00 0.00 175.17 176.74 3i9d s ILE 74 N -0.09 3.83 0.00 0.77 -0.00 -1.20 0.11 121.20 124.63 3i9d s ILE 74 Ca 0.01 -0.36 0.00 0.00 -0.00 0.00 0.00 60.65 60.31 3i9d s ILE 74 Cb -0.06 -2.72 0.00 0.00 -0.00 0.00 0.00 42.46 39.68 3i9d s ILE 74 CO -0.00 0.44 0.43 2.30 -0.00 0.00 0.00 174.94 178.11 3i9d n ILE 75 N 4.13 0.00 -2.35 8.37 -5.35 -1.04 -3.74 119.36 119.39 3i9d n ILE 75 Ca -0.17 0.81 -0.43 0.00 -0.27 0.00 0.00 62.75 62.69 3i9d n ILE 75 Cb 0.52 -1.57 -0.02 0.00 -1.74 0.00 0.00 39.64 36.82 3i9d n ILE 75 CO 0.00 0.00 0.00 0.20 -1.76 0.00 0.00 176.55 174.99 3i9d s ASN 76 N -1.85 6.90 -1.17 7.28 -0.87 -1.26 -4.36 114.94 119.60 3i9d s ASN 76 Ca 0.00 1.80 -0.20 0.00 -1.57 0.00 0.00 52.86 52.89 3i9d s ASN 76 Cb 0.00 -2.54 -0.04 0.00 -0.02 0.00 0.00 41.25 38.65 3i9d s ASN 76 CO 0.00 -0.78 1.90 -0.81 -2.57 0.00 0.00 177.10 174.84 3i9d n PRO 77 N 6.61 2.15 -2.41 -0.60 -0.04 -1.26 -4.42 135.00 135.03 3i9d n PRO 77 Ca 0.14 -2.60 -0.42 0.00 -0.04 0.00 0.00 63.50 60.58 3i9d n PRO 77 Cb 0.44 -3.48 -0.03 0.00 -0.04 0.00 0.00 33.50 30.39 3i9d n PRO 77 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 3i9d s ASN 78 N 5.27 7.08 0.00 3.54 0.01 -1.26 -4.90 114.94 124.68 3i9d s ASN 78 Ca 0.60 2.07 0.17 0.00 -0.71 0.00 0.00 52.86 54.99 3i9d s ASN 78 Cb 0.05 -2.59 0.95 0.00 0.41 0.00 0.00 41.25 40.07 3i9d s ASN 78 CO 0.10 -0.45 1.43 0.54 -1.51 0.00 0.00 177.10 177.21 3i9d n ARG 79 N 3.60 0.43 -0.02 -0.60 5.12 -1.26 -1.96 116.66 121.97 3i9d n ARG 79 Ca 0.08 0.04 0.13 0.00 -1.93 0.00 0.00 57.85 56.17 3i9d n ARG 79 Cb 0.46 -1.50 0.61 0.00 -1.16 0.00 0.00 32.46 30.86 3i9d n ARG 79 CO 0.00 0.00 0.00 1.17 -1.93 0.00 0.00 177.63 176.87 3i9d n LYS 80 N -1.09 1.43 0.00 5.56 3.00 -1.26 -3.83 118.16 121.97 3i9d n LYS 80 Ca 0.11 -0.63 0.00 0.00 -0.00 0.00 0.00 58.31 57.79 3i9d n LYS 80 Cb 0.08 -1.45 0.00 0.00 0.00 0.00 0.00 35.03 33.66 3i9d n LYS 80 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 3i9d n THR 81 N -0.21 0.00 1.15 3.15 -2.24 -0.83 -4.47 114.28 110.84 3i9d n THR 81 Ca 0.19 0.00 0.01 0.00 -2.27 0.00 0.00 64.05 61.98 3i9d n THR 81 Cb 0.25 -0.14 0.05 0.00 -2.10 0.00 0.00 70.33 68.39 3i9d n THR 81 CO 0.00 0.00 0.00 -0.38 -0.57 0.00 0.00 175.07 174.12 3i9d n ILE 82 N -1.67 0.00 0.00 2.28 2.08 -1.24 -2.75 119.36 118.06 3i9d n ILE 82 Ca 0.00 0.00 0.00 0.00 0.56 0.00 0.00 62.75 63.31 3i9d n ILE 82 Cb 0.21 -0.26 0.00 0.00 -0.75 0.00 0.00 39.64 38.84 3i9d n ILE 82 CO 0.00 0.00 0.00 1.21 0.56 0.00 0.00 176.55 178.32 3i9d n GLU 83 N -0.54 0.00 0.02 0.38 2.13 -1.26 -4.40 120.64 116.96 3i9d n GLU 83 Ca 0.01 0.09 -0.13 0.00 0.66 0.00 0.00 57.16 57.79 3i9d n GLU 83 Cb 0.01 -0.54 -0.09 0.00 0.27 0.00 0.00 31.44 31.09 3i9d n GLU 83 CO 0.00 0.00 0.00 1.96 -0.41 0.00 0.00 177.13 178.68 3i9d h GLN 84 N 0.00 -0.08 -0.79 5.31 4.20 -1.80 -2.80 115.11 119.16 3i9d h GLN 84 Ca 0.00 0.01 0.00 0.00 0.06 0.00 0.00 58.65 58.72 3i9d h GLN 84 Cb 0.00 0.02 0.00 0.00 0.30 0.00 0.00 27.48 27.80 3i9d h GLN 84 CO 0.00 0.38 0.00 1.28 -0.67 0.00 0.00 178.83 179.82 3i9d n LEU 85 N -4.90 0.87 0.00 1.46 4.77 -1.11 0.79 117.00 118.88 3i9d n LEU 85 Ca -0.08 -0.43 0.00 0.00 -0.03 0.00 0.00 56.01 55.46 3i9d n LEU 85 Cb 0.25 -0.29 0.00 0.00 -2.33 0.00 0.00 43.42 41.05 3i9d n LEU 85 CO 0.32 0.18 0.20 0.80 -1.33 0.00 0.00 177.39 177.56 3i9d n MET 86 N 0.33 0.00 0.05 3.23 1.56 -1.12 -4.94 117.12 116.22 3i9d n MET 86 Ca 0.00 -0.39 0.00 0.00 -0.27 0.00 0.00 57.70 57.04 3i9d n MET 86 Cb 0.18 -0.44 0.00 0.00 2.15 0.00 0.00 33.22 35.11 3i9d n MET 86 CO 0.00 0.00 0.00 0.25 -0.73 0.00 0.00 175.97 175.49 3i9d n THR 87 N 0.00 0.00 -1.84 1.12 -2.24 -0.02 -4.97 114.28 106.33 3i9d n THR 87 Ca 0.00 0.00 -0.33 0.00 -2.27 0.00 0.00 64.05 61.45 3i9d n THR 87 Cb 0.47 -0.07 -0.04 0.00 -2.10 0.00 0.00 70.33 68.60 3i9d n THR 87 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 3i9d s LEU 88 N -5.52 3.26 -0.04 3.22 2.96 0.24 -4.91 118.68 117.89 3i9d s LEU 88 Ca 0.00 0.38 -0.01 0.00 -0.22 0.00 0.00 54.13 54.28 3i9d s LEU 88 Cb 0.00 -2.53 0.03 0.00 0.50 0.00 0.00 46.19 44.19 3i9d s LEU 88 CO 0.00 -2.77 0.08 -1.81 -1.32 0.00 0.00 176.35 170.53 3i9d s ASP 89 N 9.69 -0.01 -0.25 3.68 1.01 -1.26 -4.44 116.67 125.09 3i9d s ASP 89 Ca 0.80 0.15 0.12 0.00 0.71 0.00 0.00 52.55 54.33 3i9d s ASP 89 Cb -0.13 0.05 0.46 0.00 1.01 0.00 0.00 42.92 44.31 3i9d s ASP 89 CO 0.18 -0.13 1.18 0.18 0.21 0.00 0.00 175.17 176.79 3i9d n LEU 90 N 4.08 3.54 -4.69 1.23 4.32 -1.26 -5.07 117.00 119.15 3i9d n LEU 90 Ca -0.26 -4.04 -0.42 0.00 -0.02 0.00 0.00 56.01 51.27 3i9d n LEU 90 Cb 0.52 -0.19 -0.03 0.00 -1.62 0.00 0.00 43.42 42.10 3i9d n LEU 90 CO 0.21 1.64 0.89 -2.16 -1.22 0.00 0.00 177.39 176.75 3i9d s PRO 91 N -3.31 4.38 0.42 3.23 0.04 -1.26 -4.91 135.00 133.59 3i9d s PRO 91 Ca 0.42 1.59 0.19 0.00 0.04 0.00 0.00 61.00 63.24 3i9d s PRO 91 Cb 0.38 -3.54 0.92 0.00 0.04 0.00 0.00 34.50 32.30 3i9d s PRO 91 CO -0.01 -0.39 1.87 0.00 0.04 0.00 0.00 177.00 178.51 3i9d h THR 92 N 5.01 0.93 0.00 1.26 1.03 -1.99 -3.40 112.91 115.75 3i9d h THR 92 Ca -0.34 -1.13 0.00 0.00 -0.01 0.00 0.00 66.41 64.93 3i9d h THR 92 Cb 1.16 1.66 0.00 0.00 -1.07 0.00 0.00 68.15 69.90 3i9d h THR 92 CO 0.87 0.29 0.00 0.61 -0.01 0.00 0.00 175.52 177.28 3i9d n GLY 93 N -0.30 0.14 3.35 2.99 0.00 -1.26 -5.15 105.19 104.95 3i9d n GLY 93 Ca -0.01 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 3i9d n GLY 93 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3i9d n VAL 94 N 0.00 0.00 -3.81 1.61 0.31 -1.26 -4.97 118.33 110.21 3i9d n VAL 94 Ca 0.00 -0.23 -0.27 0.00 -0.01 0.00 0.00 64.34 63.83 3i9d n VAL 94 Cb 0.05 -0.58 -0.03 0.00 -0.91 0.00 0.00 33.84 32.36 3i9d n VAL 94 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 3i9d s GLU 95 N -3.50 3.48 -0.10 5.55 2.56 -0.74 -4.98 118.70 120.97 3i9d s GLU 95 Ca 0.56 -0.46 -0.04 0.00 0.00 0.00 0.00 54.97 55.03 3i9d s GLU 95 Cb -0.18 -2.90 0.05 0.00 2.00 0.00 0.00 34.13 33.11 3i9d s GLU 95 CO 0.68 0.46 0.20 0.96 -0.56 0.00 0.00 175.26 176.99 3i9d s ILE 96 N -1.81 -0.29 -0.38 -3.70 -0.00 -1.26 -3.79 121.20 109.97 3i9d s ILE 96 Ca 0.37 0.31 0.12 0.00 -0.00 0.00 0.00 60.65 61.45 3i9d s ILE 96 Cb -0.11 -0.35 0.37 0.00 -0.00 0.00 0.00 42.46 42.37 3i9d s ILE 96 CO 0.29 0.13 0.78 -0.62 -0.00 0.00 0.00 174.94 175.52 3i9d n GLU 97 N 5.22 1.21 -2.16 0.37 -0.58 -1.18 -4.95 120.64 118.58 3i9d n GLU 97 Ca -0.07 -3.50 -0.43 0.00 -0.42 0.00 0.00 57.16 52.74 3i9d n GLU 97 Cb 0.50 -1.70 -0.02 0.00 -0.57 0.00 0.00 31.44 29.65 3i9d n GLU 97 CO 0.00 0.00 0.00 0.42 -0.48 0.00 0.00 177.13 177.07 3i9d s ILE 98 N -2.73 3.75 0.00 -3.67 1.09 -1.25 -3.13 121.20 115.26 3i9d s ILE 98 Ca 0.39 0.84 0.00 0.00 -1.10 0.00 0.00 60.65 60.78 3i9d s ILE 98 Cb 0.36 -3.78 0.00 0.00 -1.06 0.00 0.00 42.46 37.98 3i9d s ILE 98 CO -0.07 -0.34 0.00 0.29 -0.10 0.00 0.00 174.94 174.72 3i9d n LYS 99 N 7.66 3.82 -3.64 2.79 5.02 0.12 -4.93 118.16 129.00 3i9d n LYS 99 Ca 0.18 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 56.42 3i9d n LYS 99 Cb 0.46 0.00 -0.07 0.00 -0.02 0.00 0.00 35.03 35.40 3i9d n LYS 99 CO 0.00 0.00 0.00 0.95 -0.52 0.00 0.00 177.40 177.83 3i9d s THR 100 N 0.95 0.00 0.00 -0.18 -4.23 -1.26 -1.82 115.64 109.10 3i9d s THR 100 Ca 0.00 0.00 0.00 0.00 -1.18 0.00 0.00 61.69 60.51 3i9d s THR 100 Cb 0.00 -1.00 0.00 0.00 1.34 0.00 0.00 72.50 72.84 3i9d s THR 100 CO 0.00 0.00 0.00 0.55 -0.54 0.00 0.00 174.62 174.63