#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i9b s ILE 4 N 0.00 5.30 0.06 -0.18 1.01 -1.18 -3.98 121.20 122.23 3i9b s ILE 4 Ca 0.00 0.14 -0.15 0.00 0.00 0.00 0.00 60.65 60.64 3i9b s ILE 4 Cb 0.00 -3.55 -0.06 0.00 0.01 0.00 0.00 42.46 38.85 3i9b s ILE 4 CO 0.00 0.22 0.48 -0.60 0.00 0.00 0.00 174.94 175.04 3i9b s ARG 5 N 1.77 3.98 -0.26 2.79 3.52 0.24 -3.15 118.95 127.84 3i9b s ARG 5 Ca 0.07 0.49 -0.02 0.00 -0.13 0.00 0.00 55.73 56.14 3i9b s ARG 5 Cb -0.16 -3.14 0.12 0.00 -1.56 0.00 0.00 34.95 30.21 3i9b s ARG 5 CO 0.11 0.62 0.27 0.96 -0.81 0.00 0.00 175.30 176.46 3i9b s ILE 6 N -1.20 -0.39 -0.18 4.11 -4.36 -1.04 0.11 121.20 118.25 3i9b s ILE 6 Ca 0.29 -0.34 -0.08 0.00 -0.26 0.00 0.00 60.65 60.26 3i9b s ILE 6 Cb -0.17 -0.87 -0.04 0.00 1.25 0.00 0.00 42.46 42.63 3i9b s ILE 6 CO 0.17 -0.36 0.07 -0.54 0.24 0.00 0.00 174.94 174.51 3i9b s LYS 7 N 2.36 3.98 -0.40 0.37 1.02 0.95 -3.07 119.74 124.95 3i9b s LYS 7 Ca 0.09 -0.33 -0.08 0.00 0.02 0.00 0.00 55.97 55.67 3i9b s LYS 7 Cb -0.15 -3.22 0.07 0.00 -0.52 0.00 0.00 37.83 34.01 3i9b s LYS 7 CO -0.25 0.29 0.21 -0.51 -0.92 0.00 0.00 175.35 174.17 3i9b s LEU 8 N 0.34 4.95 -0.69 3.17 1.02 -0.96 -1.22 118.68 125.29 3i9b s LEU 8 Ca 0.04 -1.48 -0.17 0.00 0.02 0.00 0.00 54.13 52.53 3i9b s LEU 8 Cb -0.12 -1.94 0.14 0.00 0.02 0.00 0.00 46.19 44.29 3i9b s LEU 8 CO -0.00 -0.49 0.75 -0.13 0.02 0.00 0.00 176.35 176.50 3i9b s ARG 9 N 1.38 3.25 0.15 1.70 0.52 -0.75 -3.10 118.95 122.09 3i9b s ARG 9 Ca 0.02 -1.72 0.09 0.00 -0.52 0.00 0.00 55.73 53.61 3i9b s ARG 9 Cb -0.22 -4.40 -0.04 0.00 0.52 0.00 0.00 34.95 30.81 3i9b s ARG 9 CO 0.01 -1.48 -0.20 0.20 0.02 0.00 0.00 175.30 173.85 3i9b s GLY 10 N 3.28 1.39 0.06 -3.53 0.00 -1.26 -3.61 107.32 103.65 3i9b s GLY 10 Ca 0.15 -1.43 -0.16 0.00 0.00 0.00 0.00 44.72 43.27 3i9b s GLY 10 CO -0.00 -1.46 1.24 0.74 0.00 0.00 0.00 173.10 173.63 3i9b h PHE 11 N 3.54 0.81 -3.58 1.90 0.05 -1.90 -2.99 116.94 114.77 3i9b h PHE 11 Ca -0.44 -0.36 -0.61 0.00 3.82 0.00 0.00 57.97 60.38 3i9b h PHE 11 Cb 1.20 -0.12 -0.11 0.00 2.00 0.00 0.00 35.95 38.91 3i9b h PHE 11 CO 0.66 1.16 0.49 0.34 -0.18 0.00 0.00 178.31 180.77 3i9b s ASP 12 N -6.81 6.53 0.37 2.17 3.68 -1.26 -4.61 116.67 116.74 3i9b s ASP 12 Ca -0.12 0.23 0.10 0.00 2.13 0.00 0.00 52.55 54.90 3i9b s ASP 12 Cb 0.06 -2.43 0.73 0.00 -1.45 0.00 0.00 42.92 39.83 3i9b s ASP 12 CO 0.85 -0.90 1.86 1.12 0.13 0.00 0.00 175.17 178.23 3i9b h HIS 13 N 8.77 0.17 0.00 -5.34 2.07 -1.95 -2.50 115.15 116.37 3i9b h HIS 13 Ca -0.24 -0.03 0.00 0.00 -2.85 0.00 0.00 60.37 57.25 3i9b h HIS 13 Cb 1.08 -0.04 0.00 0.00 2.57 0.00 0.00 27.41 31.02 3i9b h HIS 13 CO 0.83 0.40 0.00 1.17 -3.07 0.00 0.00 177.93 177.26 3i9b n LYS 14 N -4.19 0.31 -0.00 5.12 4.81 -1.26 -0.44 118.16 122.51 3i9b n LYS 14 Ca -0.01 0.09 0.02 0.00 -0.87 0.00 0.00 58.31 57.53 3i9b n LYS 14 Cb 0.34 -1.50 -0.03 0.00 0.02 0.00 0.00 35.03 33.86 3i9b n LYS 14 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 3i9b n THR 15 N -1.28 0.00 -0.11 3.15 -2.24 -0.99 -4.18 114.28 108.63 3i9b n THR 15 Ca 0.10 -0.30 -0.24 0.00 -2.27 0.00 0.00 64.05 61.34 3i9b n THR 15 Cb 0.17 0.80 -0.11 0.00 -2.10 0.00 0.00 70.33 69.09 3i9b n THR 15 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 3i9b n LEU 16 N -1.28 1.97 0.00 3.22 7.99 -0.98 -2.19 117.00 125.74 3i9b n LEU 16 Ca 0.00 0.37 0.10 0.00 -0.01 0.00 0.00 56.01 56.47 3i9b n LEU 16 Cb 0.08 -0.93 0.47 0.00 -0.11 0.00 0.00 43.42 42.92 3i9b n LEU 16 CO 0.09 0.42 0.82 -0.67 -1.51 0.00 0.00 177.39 176.54 3i9b n ASP 17 N -4.29 0.00 -0.11 -1.43 2.03 0.42 -1.00 116.55 112.17 3i9b n ASP 17 Ca -0.39 0.30 -0.22 0.00 0.52 0.00 0.00 54.79 54.99 3i9b n ASP 17 Cb 0.77 -0.41 -0.08 0.00 -0.72 0.00 0.00 41.12 40.68 3i9b n ASP 17 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3i9b n ALA 18 N -1.41 1.56 -0.01 -1.67 0.00 -1.26 -4.30 120.51 113.41 3i9b n ALA 18 Ca 0.07 -0.89 -0.13 0.00 0.00 0.00 0.00 53.44 52.49 3i9b n ALA 18 Cb 0.21 0.17 -0.10 0.00 0.00 0.00 0.00 19.45 19.73 3i9b n ALA 18 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3i9b h SER 19 N -0.64 -0.04 0.00 0.00 4.64 -1.47 -2.89 113.55 113.16 3i9b h SER 19 Ca -0.55 -0.55 0.00 0.00 -0.47 0.00 0.00 61.79 60.22 3i9b h SER 19 Cb 1.54 0.01 0.00 0.00 -0.31 0.00 0.00 62.40 63.64 3i9b h SER 19 CO -0.29 0.55 0.00 0.00 -0.87 0.00 0.00 176.83 176.22 3i9b n ALA 20 N -2.43 1.60 1.24 5.18 0.00 -0.17 0.52 120.51 126.44 3i9b n ALA 20 Ca -0.09 -0.02 0.13 0.00 0.00 0.00 0.00 53.44 53.46 3i9b n ALA 20 Cb 0.29 -1.05 0.30 0.00 0.00 0.00 0.00 19.45 18.99 3i9b n ALA 20 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3i9b n GLN 21 N -1.01 1.70 -0.07 0.00 7.27 -1.09 -3.97 117.38 120.22 3i9b n GLN 21 Ca 0.02 -1.22 -0.22 0.00 0.07 0.00 0.00 57.00 55.65 3i9b n GLN 21 Cb 0.01 -1.47 -0.12 0.00 2.41 0.00 0.00 30.24 31.06 3i9b n GLN 21 CO 0.00 0.00 0.00 1.17 0.07 0.00 0.00 177.06 178.30 3i9b n LYS 22 N 0.41 0.66 0.00 3.69 0.00 0.18 -3.75 118.16 119.36 3i9b n LYS 22 Ca 0.15 0.36 0.02 0.00 0.00 0.00 0.00 58.31 58.84 3i9b n LYS 22 Cb 0.45 -1.68 0.10 0.00 0.00 0.00 0.00 35.03 33.90 3i9b n LYS 22 CO 0.00 0.00 0.00 -0.89 0.00 0.00 0.00 177.40 176.51 3i9b n ILE 23 N -3.89 1.46 0.73 3.15 5.41 -1.24 0.25 119.36 125.23 3i9b n ILE 23 Ca -0.36 0.36 0.09 0.00 1.00 0.00 0.00 62.75 63.84 3i9b n ILE 23 Cb 0.89 -1.29 0.05 0.00 -0.71 0.00 0.00 39.64 38.58 3i9b n ILE 23 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 3i9b n VAL 24 N -1.43 0.00 0.05 1.39 0.31 -1.26 -3.49 118.33 113.91 3i9b n VAL 24 Ca 0.01 -0.45 0.01 0.00 -0.01 0.00 0.00 64.34 63.90 3i9b n VAL 24 Cb 0.04 1.32 -0.01 0.00 -0.91 0.00 0.00 33.84 34.28 3i9b n VAL 24 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3i9b n GLU 25 N 0.67 6.42 -0.12 5.55 -0.58 0.37 -3.78 120.64 129.17 3i9b n GLU 25 Ca 0.09 -0.00 0.06 0.00 -0.42 0.00 0.00 57.16 56.89 3i9b n GLU 25 Cb 0.41 -0.57 0.12 0.00 -0.57 0.00 0.00 31.44 30.83 3i9b n GLU 25 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 3i9b n ALA 26 N -1.04 2.29 0.00 0.62 0.00 0.68 -4.20 120.51 118.86 3i9b n ALA 26 Ca 0.00 -0.96 0.00 0.00 0.00 0.00 0.00 53.44 52.49 3i9b n ALA 26 Cb 0.02 -0.44 0.00 0.00 0.00 0.00 0.00 19.45 19.03 3i9b n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3i9b n ALA 27 N 0.61 1.49 -0.19 0.00 0.00 -1.23 -4.60 120.51 116.59 3i9b n ALA 27 Ca 0.10 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.46 3i9b n ALA 27 Cb 0.39 0.11 0.04 0.00 0.00 0.00 0.00 19.45 19.99 3i9b n ALA 27 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 177.50 177.41 3i9b h ARG 28 N 0.00 1.02 -1.95 0.00 2.43 -1.79 -3.11 114.38 110.98 3i9b h ARG 28 Ca 0.00 -0.34 -0.74 0.00 -0.81 0.00 0.00 59.98 58.09 3i9b h ARG 28 Cb 0.36 -0.09 -0.30 0.00 -0.42 0.00 0.00 29.97 29.52 3i9b h ARG 28 CO 0.00 1.02 0.74 -2.13 -1.51 0.00 0.00 179.97 178.10 3i9b n ARG 29 N -4.17 3.14 0.00 0.20 0.63 -1.26 -4.10 116.66 111.10 3i9b n ARG 29 Ca 0.02 -3.82 0.00 0.00 -0.92 0.00 0.00 57.85 53.13 3i9b n ARG 29 Cb 0.36 -2.29 0.00 0.00 0.45 0.00 0.00 32.46 30.99 3i9b n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 3i9b n SER 30 N -0.48 0.00 0.00 6.15 3.41 -1.18 -4.96 113.62 116.57 3i9b n SER 30 Ca 0.50 -1.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.11 3i9b n SER 30 Cb 0.30 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.25 3i9b n SER 30 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 3i9b n GLY 31 N 0.00 0.78 0.00 5.00 0.00 -1.23 -3.67 105.19 106.07 3i9b n GLY 31 Ca 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 46.02 45.40 3i9b n GLY 31 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3i9b n ALA 32 N 0.00 0.00 -2.70 4.61 0.00 -1.25 -4.75 120.51 116.42 3i9b n ALA 32 Ca 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 53.44 53.13 3i9b n ALA 32 Cb 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.41 3i9b n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3i9b s GLN 33 N -2.12 3.59 -0.08 0.00 -0.21 -1.26 -4.50 119.66 115.08 3i9b s GLN 33 Ca 0.00 -0.16 -0.03 0.00 0.02 0.00 0.00 55.36 55.19 3i9b s GLN 33 Cb 0.00 -2.85 0.05 0.00 1.00 0.00 0.00 33.01 31.20 3i9b s GLN 33 CO 0.00 0.46 0.17 0.08 -2.12 0.00 0.00 175.29 173.87 3i9b s VAL 34 N -1.70 -0.21 -0.16 1.09 1.01 -1.26 -1.20 120.40 117.96 3i9b s VAL 34 Ca 0.40 0.30 -0.29 0.00 0.00 0.00 0.00 61.98 62.39 3i9b s VAL 34 Cb -0.12 -0.30 -0.04 0.00 0.00 0.00 0.00 36.38 35.92 3i9b s VAL 34 CO 0.26 0.12 1.76 -0.94 0.00 0.00 0.00 175.10 176.31 3i9b s SER 35 N 1.97 6.28 0.51 3.32 1.04 -0.24 -4.97 113.70 121.61 3i9b s SER 35 Ca -0.01 1.88 0.00 0.00 0.48 0.00 0.00 55.95 58.30 3i9b s SER 35 Cb -0.12 -2.53 0.00 0.00 0.10 0.00 0.00 66.02 63.47 3i9b s SER 35 CO -0.06 -1.30 0.00 0.61 0.98 0.00 0.00 173.24 173.47 3i9b n GLY 36 N 4.75 -2.04 3.49 7.32 0.00 -1.26 -3.74 105.19 113.72 3i9b n GLY 36 Ca 0.20 -0.67 -0.46 0.00 0.00 0.00 0.00 46.02 45.09 3i9b n GLY 36 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 3i9b n PRO 37 N -1.03 1.15 -3.27 1.61 -0.02 -1.26 -4.64 135.00 127.53 3i9b n PRO 37 Ca 0.00 0.26 -0.46 0.00 -2.02 0.00 0.00 63.50 61.28 3i9b n PRO 37 Cb 0.00 -2.69 -0.03 0.00 -0.02 0.00 0.00 33.50 30.75 3i9b n PRO 37 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 3i9b s ILE 38 N 8.47 5.33 -0.81 4.25 1.01 0.12 -4.96 121.20 134.60 3i9b s ILE 38 Ca 1.08 -1.90 -0.25 0.00 0.00 0.00 0.00 60.65 59.58 3i9b s ILE 38 Cb -0.68 -4.44 -0.08 0.00 0.01 0.00 0.00 42.46 37.26 3i9b s ILE 38 CO 0.43 -1.01 2.16 -2.16 0.00 0.00 0.00 174.94 174.35 3i9b s PRO 39 N 1.12 2.14 0.88 2.79 0.04 -1.26 0.03 135.00 140.74 3i9b s PRO 39 Ca 0.13 0.20 -0.11 0.00 0.04 0.00 0.00 61.00 61.25 3i9b s PRO 39 Cb -0.19 -4.87 0.12 0.00 0.04 0.00 0.00 34.50 29.61 3i9b s PRO 39 CO -0.03 -3.76 1.09 -1.17 0.04 0.00 0.00 177.00 173.17 3i9b s LEU 40 N 12.06 2.45 -0.03 -3.56 2.96 -1.15 -4.91 118.68 126.49 3i9b s LEU 40 Ca 0.81 1.66 -0.30 0.00 -0.22 0.00 0.00 54.13 56.08 3i9b s LEU 40 Cb -0.10 -4.12 -0.06 0.00 0.50 0.00 0.00 46.19 42.41 3i9b s LEU 40 CO 0.06 -2.63 1.60 -2.16 -1.32 0.00 0.00 176.35 171.90 3i9b s PRO 41 N -4.86 4.20 0.72 0.98 0.04 -1.26 -4.52 135.00 130.29 3i9b s PRO 41 Ca 0.63 2.16 -0.15 0.00 0.04 0.00 0.00 61.00 63.69 3i9b s PRO 41 Cb -0.19 -3.86 0.03 0.00 0.04 0.00 0.00 34.50 30.53 3i9b s PRO 41 CO 0.57 -0.78 1.20 0.99 0.04 0.00 0.00 177.00 179.02 3i9b s THR 42 N 3.55 2.41 -0.33 1.26 2.01 -1.26 -4.70 115.64 118.59 3i9b s THR 42 Ca 0.71 0.21 0.02 0.00 0.31 0.00 0.00 61.69 62.94 3i9b s THR 42 Cb -0.34 -2.78 0.10 0.00 0.01 0.00 0.00 72.50 69.49 3i9b s THR 42 CO 0.29 -0.11 0.06 -0.13 -0.69 0.00 0.00 174.62 174.05 3i9b s ARG 43 N -3.90 1.21 0.47 4.92 1.81 -1.21 -5.00 118.95 117.25 3i9b s ARG 43 Ca 0.74 -1.58 -0.23 0.00 -1.72 0.00 0.00 55.73 52.94 3i9b s ARG 43 Cb -0.28 -2.76 -0.07 0.00 -0.45 0.00 0.00 34.95 31.38 3i9b s ARG 43 CO 0.44 -0.95 1.18 0.08 -0.68 0.00 0.00 175.30 175.38 3i9b s VAL 44 N 1.16 3.01 -0.42 3.52 1.01 -1.26 -2.52 120.40 124.91 3i9b s VAL 44 Ca 0.10 0.76 0.03 0.00 0.00 0.00 0.00 61.98 62.87 3i9b s VAL 44 Cb -0.18 -3.38 0.16 0.00 0.00 0.00 0.00 36.38 32.97 3i9b s VAL 44 CO -0.14 -0.01 0.31 -0.60 0.00 0.00 0.00 175.10 174.66 3i9b s ARG 45 N -2.73 0.96 0.78 2.72 3.52 -1.20 -4.93 118.95 118.07 3i9b s ARG 45 Ca 0.64 -2.00 -0.05 0.00 -0.13 0.00 0.00 55.73 54.20 3i9b s ARG 45 Cb -0.30 -1.60 0.14 0.00 -1.56 0.00 0.00 34.95 31.64 3i9b s ARG 45 CO 0.36 -1.32 1.07 1.03 -0.81 0.00 0.00 175.30 175.63 3i9b s ARG 46 N 0.22 1.45 -0.30 5.12 0.52 -1.26 -1.43 118.95 123.27 3i9b s ARG 46 Ca 0.28 -0.92 -0.18 0.00 -0.52 0.00 0.00 55.73 54.39 3i9b s ARG 46 Cb -0.05 -2.21 0.19 0.00 0.52 0.00 0.00 34.95 33.40 3i9b s ARG 46 CO -0.13 -1.67 1.22 -0.59 0.02 0.00 0.00 175.30 174.15 3i9b s PHE 47 N -3.32 -0.22 -0.18 -0.53 -0.12 -0.92 -4.96 117.98 107.72 3i9b s PHE 47 Ca 0.68 0.38 -0.20 0.00 -0.05 0.00 0.00 56.93 57.74 3i9b s PHE 47 Cb -0.05 0.13 -0.03 0.00 -0.63 0.00 0.00 43.02 42.44 3i9b s PHE 47 CO 0.46 -0.11 0.57 0.99 -0.05 0.00 0.00 175.22 177.08 3i9b s THR 48 N 2.15 5.08 -0.06 -4.49 2.01 -1.26 -2.49 115.64 116.57 3i9b s THR 48 Ca -0.00 1.07 0.01 0.00 0.31 0.00 0.00 61.69 63.08 3i9b s THR 48 Cb -0.02 -3.89 -0.03 0.00 0.01 0.00 0.00 72.50 68.57 3i9b s THR 48 CO -0.16 0.17 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.17 3i9b s VAL 49 N 1.56 3.64 -0.84 3.82 1.01 -0.12 -4.98 120.40 124.49 3i9b s VAL 49 Ca 0.27 -0.51 -0.25 0.00 0.00 0.00 0.00 61.98 61.49 3i9b s VAL 49 Cb -0.16 -2.48 -0.03 0.00 0.00 0.00 0.00 36.38 33.71 3i9b s VAL 49 CO 0.10 0.60 1.87 -0.63 0.00 0.00 0.00 175.10 177.04 3i9b s ILE 50 N -0.80 3.47 0.44 2.22 -1.09 -1.26 -2.21 121.20 121.96 3i9b s ILE 50 Ca 0.12 -0.25 0.29 0.00 -2.23 0.00 0.00 60.65 58.59 3i9b s ILE 50 Cb -0.11 -4.10 0.43 0.00 -1.58 0.00 0.00 42.46 37.10 3i9b s ILE 50 CO 0.01 -1.04 1.08 -1.14 -1.23 0.00 0.00 174.94 172.62 3i9b n ARG 51 N 8.95 0.01 -2.93 2.79 0.63 -1.26 -4.41 116.66 120.43 3i9b n ARG 51 Ca 0.34 0.80 -0.40 0.00 -0.92 0.00 0.00 57.85 57.67 3i9b n ARG 51 Cb 0.48 -1.91 -0.05 0.00 0.45 0.00 0.00 32.46 31.44 3i9b n ARG 51 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 3i9b s GLY 52 N -3.38 2.87 0.00 5.14 0.00 -1.26 -4.92 107.32 105.78 3i9b s GLY 52 Ca -0.03 0.37 0.30 0.00 0.00 0.00 0.00 44.72 45.35 3i9b s GLY 52 CO 0.52 1.10 1.98 -1.55 0.00 0.00 0.00 173.10 175.15 3i9b n PRO 53 N 2.43 0.32 0.00 2.90 -0.04 -1.26 -4.58 135.00 134.77 3i9b n PRO 53 Ca -0.02 -0.02 0.00 0.00 -0.04 0.00 0.00 63.50 63.41 3i9b n PRO 53 Cb 0.49 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.46 3i9b n PRO 53 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 3i9b n PHE 54 N -1.32 0.00 -2.74 0.54 7.35 -1.26 -5.08 117.46 114.95 3i9b n PHE 54 Ca 0.12 0.00 -0.08 0.00 -0.76 0.00 0.00 57.45 56.73 3i9b n PHE 54 Cb 0.28 0.00 0.05 0.00 0.35 0.00 0.00 39.48 40.16 3i9b n PHE 54 CO 0.00 0.00 0.00 1.63 -0.76 0.00 0.00 176.76 177.63 3i9b n LYS 55 N 0.00 0.73 -2.20 -4.13 5.02 -1.26 -5.02 118.16 111.30 3i9b n LYS 55 Ca 0.00 -1.65 -0.21 0.00 -2.02 0.00 0.00 58.31 54.43 3i9b n LYS 55 Cb 0.00 -1.35 0.02 0.00 -0.02 0.00 0.00 35.03 33.68 3i9b n LYS 55 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 3i9b n HIS 56 N 1.60 2.60 0.00 2.13 8.25 -1.26 -5.03 115.22 123.50 3i9b n HIS 56 Ca 0.08 -2.33 0.00 0.00 -0.26 0.00 0.00 57.72 55.21 3i9b n HIS 56 Cb 0.64 -0.29 0.00 0.00 1.12 0.00 0.00 29.99 31.45 3i9b n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3i9b n LYS 57 N -0.65 0.00 -0.79 -0.41 4.76 -1.26 -4.53 118.16 115.27 3i9b n LYS 57 Ca 0.38 0.00 -0.30 0.00 -2.87 0.00 0.00 58.31 55.51 3i9b n LYS 57 Cb 0.91 0.00 0.03 0.00 -1.84 0.00 0.00 35.03 34.12 3i9b n LYS 57 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 3i9b n ASP 58 N -0.00 -2.88 -1.47 4.39 8.00 -1.26 -4.27 116.55 119.05 3i9b n ASP 58 Ca 0.00 0.03 0.00 0.00 0.71 0.00 0.00 54.79 55.53 3i9b n ASP 58 Cb 0.00 -0.44 0.00 0.00 -0.02 0.00 0.00 41.12 40.66 3i9b n ASP 58 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 3i9b n SER 59 N 2.78 -2.73 0.00 -2.24 3.41 -1.26 -4.90 113.62 108.68 3i9b n SER 59 Ca -0.02 0.22 0.00 0.00 -0.26 0.00 0.00 58.87 58.82 3i9b n SER 59 Cb 0.57 -0.62 0.00 0.00 -0.26 0.00 0.00 64.21 63.90 3i9b n SER 59 CO 0.00 0.00 0.00 -2.11 -0.16 0.00 0.00 175.04 172.77 3i9b n ARG 60 N 1.04 1.41 -3.73 4.33 1.85 -1.26 -4.72 116.66 115.57 3i9b n ARG 60 Ca 0.00 0.00 -0.13 0.00 -1.00 0.00 0.00 57.85 56.72 3i9b n ARG 60 Cb 0.14 0.00 -0.09 0.00 -1.05 0.00 0.00 32.46 31.46 3i9b n ARG 60 CO 0.00 0.00 0.00 -2.00 -0.01 0.00 0.00 177.63 175.62 3i9b s GLU 61 N 3.56 0.56 0.06 2.89 2.12 -0.94 -4.80 118.70 122.15 3i9b s GLU 61 Ca 0.00 0.31 -0.01 0.00 0.36 0.00 0.00 54.97 55.62 3i9b s GLU 61 Cb 0.00 0.26 -0.04 0.00 0.26 0.00 0.00 34.13 34.61 3i9b s GLU 61 CO 0.00 -0.11 -0.01 -3.38 -0.54 0.00 0.00 175.26 171.23 3i9b s HIS 62 N -0.34 0.55 0.40 5.30 -3.43 -1.26 -0.94 115.29 115.57 3i9b s HIS 62 Ca -0.05 -1.07 0.03 0.00 -0.80 0.00 0.00 55.06 53.18 3i9b s HIS 62 Cb -0.03 -0.39 -0.04 0.00 -1.43 0.00 0.00 32.58 30.70 3i9b s HIS 62 CO 0.02 -0.41 0.09 -0.06 -2.00 0.00 0.00 174.74 172.38 3i9b s PHE 63 N -3.94 1.87 -0.04 0.38 0.08 -1.04 -4.99 117.98 110.30 3i9b s PHE 63 Ca 0.09 -1.13 -0.03 0.00 0.12 0.00 0.00 56.93 55.98 3i9b s PHE 63 Cb 0.08 -1.27 0.02 0.00 -0.57 0.00 0.00 43.02 41.27 3i9b s PHE 63 CO -0.08 -0.12 0.11 -1.83 -0.10 0.00 0.00 175.22 173.20 3i9b s GLU 64 N -3.79 0.11 -0.92 0.44 -1.05 -1.26 -2.16 118.70 110.07 3i9b s GLU 64 Ca 0.25 0.19 -0.01 0.00 -0.15 0.00 0.00 54.97 55.25 3i9b s GLU 64 Cb 0.04 -0.00 0.26 0.00 -0.44 0.00 0.00 34.13 33.99 3i9b s GLU 64 CO 0.13 -0.05 1.00 -0.11 0.95 0.00 0.00 175.26 177.18 3i9b n LEU 65 N 3.32 4.86 -4.60 1.83 7.94 -0.51 -4.90 117.00 124.94 3i9b n LEU 65 Ca -0.16 -5.21 -0.43 0.00 -1.11 0.00 0.00 56.01 49.10 3i9b n LEU 65 Cb 0.57 -1.09 -0.03 0.00 0.53 0.00 0.00 43.42 43.40 3i9b n LEU 65 CO 0.22 1.68 1.60 -0.13 -1.11 0.00 0.00 177.39 179.65 3i9b s ARG 66 N -2.00 3.29 -1.13 1.96 0.52 -1.26 -3.21 118.95 117.13 3i9b s ARG 66 Ca 0.31 1.55 -0.08 0.00 -0.52 0.00 0.00 55.73 56.99 3i9b s ARG 66 Cb 0.01 -4.23 0.27 0.00 0.52 0.00 0.00 34.95 31.51 3i9b s ARG 66 CO -0.03 -1.91 1.27 2.41 0.02 0.00 0.00 175.30 177.06 3i9b n THR 67 N 7.49 4.71 -0.51 0.02 -1.04 -1.05 -4.58 114.28 119.33 3i9b n THR 67 Ca 0.24 -5.41 -0.18 0.00 -2.04 0.00 0.00 64.05 56.67 3i9b n THR 67 Cb 0.46 -2.45 0.15 0.00 -1.82 0.00 0.00 70.33 66.68 3i9b n THR 67 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 3i9b n HIS 68 N 2.73 -2.44 -3.65 -1.42 -0.00 -1.13 -3.35 115.22 105.96 3i9b n HIS 68 Ca 0.26 -0.05 -0.14 0.00 -0.00 0.00 0.00 57.72 57.79 3i9b n HIS 68 Cb 0.38 -1.38 -0.08 0.00 -0.00 0.00 0.00 29.99 28.91 3i9b n HIS 68 CO 0.00 0.00 0.00 -0.80 -0.00 0.00 0.00 176.34 175.54 3i9b s ASN 69 N -2.03 -0.64 -0.18 0.41 0.01 -1.26 -4.08 114.94 107.16 3i9b s ASN 69 Ca 0.37 1.18 -0.05 0.00 -0.71 0.00 0.00 52.86 53.66 3i9b s ASN 69 Cb -0.06 1.19 0.09 0.00 0.41 0.00 0.00 41.25 42.87 3i9b s ASN 69 CO 0.34 -0.26 0.32 -0.60 -1.51 0.00 0.00 177.10 175.38 3i9b s ARG 70 N 0.14 0.24 0.04 -0.60 3.52 -1.18 -2.91 118.95 118.19 3i9b s ARG 70 Ca -0.01 0.71 -0.05 0.00 -0.13 0.00 0.00 55.73 56.24 3i9b s ARG 70 Cb -0.04 -0.19 -0.05 0.00 -1.56 0.00 0.00 34.95 33.12 3i9b s ARG 70 CO 0.02 -0.40 0.28 -1.17 -0.81 0.00 0.00 175.30 173.23 3i9b s LEU 71 N 2.48 4.35 -0.23 -0.88 2.96 0.10 -2.26 118.68 125.21 3i9b s LEU 71 Ca 0.04 0.53 -0.13 0.00 -0.22 0.00 0.00 54.13 54.35 3i9b s LEU 71 Cb -0.13 -2.83 0.07 0.00 0.50 0.00 0.00 46.19 43.80 3i9b s LEU 71 CO -0.11 0.20 0.56 -0.69 -1.32 0.00 0.00 176.35 174.99 3i9b s VAL 72 N -1.39 -0.01 -0.01 1.68 1.01 -1.18 0.14 120.40 120.64 3i9b s VAL 72 Ca 0.31 0.04 0.02 0.00 0.00 0.00 0.00 61.98 62.35 3i9b s VAL 72 Cb -0.13 -0.82 -0.00 0.00 0.00 0.00 0.00 36.38 35.43 3i9b s VAL 72 CO 0.19 0.02 -0.07 -1.81 0.00 0.00 0.00 175.10 173.43 3i9b s ASP 73 N 1.49 0.90 0.12 3.32 -0.00 -1.25 -2.51 116.67 118.75 3i9b s ASP 73 Ca -0.09 -0.14 0.07 0.00 -0.00 0.00 0.00 52.55 52.39 3i9b s ASP 73 Cb -0.06 -0.17 -0.04 0.00 -0.00 0.00 0.00 42.92 42.64 3i9b s ASP 73 CO -0.16 0.06 -0.06 0.27 -0.00 0.00 0.00 175.17 175.28 3i9b s ILE 74 N 0.04 3.53 0.00 0.77 -0.00 -1.19 -1.08 121.20 123.27 3i9b s ILE 74 Ca -0.00 -1.29 0.00 0.00 -0.00 0.00 0.00 60.65 59.36 3i9b s ILE 74 Cb -0.05 -2.69 0.00 0.00 -0.00 0.00 0.00 42.46 39.72 3i9b s ILE 74 CO -0.00 0.05 0.00 2.30 -0.00 0.00 0.00 174.94 177.29 3i9b n ILE 75 N 0.47 0.00 0.00 8.37 -5.35 -0.34 0.15 119.36 122.66 3i9b n ILE 75 Ca -0.12 0.00 0.00 0.00 -0.27 0.00 0.00 62.75 62.36 3i9b n ILE 75 Cb 0.53 -0.26 0.00 0.00 -1.74 0.00 0.00 39.64 38.17 3i9b n ILE 75 CO 0.00 0.00 0.00 0.59 -1.76 0.00 0.00 176.55 175.38 3i9b n ASN 76 N 0.00 0.00 -4.20 7.28 4.13 -1.26 -3.50 115.26 117.71 3i9b n ASN 76 Ca 0.00 0.00 -0.37 0.00 1.68 0.00 0.00 54.58 55.89 3i9b n ASN 76 Cb 0.00 0.00 -0.04 0.00 -1.54 0.00 0.00 39.78 38.20 3i9b n ASN 76 CO 0.00 0.00 0.00 -0.81 0.28 0.00 0.00 177.26 176.73 3i9b n PRO 77 N 0.00 1.96 -2.71 3.52 -0.04 -1.26 -4.90 135.00 131.57 3i9b n PRO 77 Ca 0.00 -2.43 -0.29 0.00 -0.04 0.00 0.00 63.50 60.74 3i9b n PRO 77 Cb 0.00 -3.40 -0.02 0.00 -0.04 0.00 0.00 33.50 30.04 3i9b n PRO 77 CO 0.00 0.00 0.00 -0.80 -0.04 0.00 0.00 175.50 174.66 3i9b s ASN 78 N 5.33 6.42 -0.05 3.54 0.01 -1.26 -4.94 114.94 123.99 3i9b s ASN 78 Ca 0.61 1.10 0.10 0.00 -0.71 0.00 0.00 52.86 53.95 3i9b s ASN 78 Cb 0.06 -2.31 0.38 0.00 0.41 0.00 0.00 41.25 39.79 3i9b s ASN 78 CO 0.10 -0.49 1.24 -2.11 -1.51 0.00 0.00 177.10 174.33 3i9b n ARG 79 N -1.70 2.37 -0.11 -0.60 0.00 -1.26 -0.84 116.66 114.51 3i9b n ARG 79 Ca 0.02 -1.51 -0.15 0.00 -0.00 0.00 0.00 57.85 56.21 3i9b n ARG 79 Cb 0.54 -1.54 -0.11 0.00 -0.00 0.00 0.00 32.46 31.35 3i9b n ARG 79 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 3i9b n LYS 80 N 0.52 0.67 -0.03 2.89 3.00 -1.26 -3.07 118.16 120.88 3i9b n LYS 80 Ca 0.14 0.11 -0.15 0.00 -0.00 0.00 0.00 58.31 58.40 3i9b n LYS 80 Cb 0.50 -1.47 -0.14 0.00 0.00 0.00 0.00 35.03 33.92 3i9b n LYS 80 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.40 177.65 3i9b n THR 81 N -3.08 1.65 0.15 3.15 -2.24 -1.21 -3.90 114.28 108.80 3i9b n THR 81 Ca -0.39 -0.72 -0.00 0.00 -2.27 0.00 0.00 64.05 60.67 3i9b n THR 81 Cb 0.97 -1.33 0.24 0.00 -2.10 0.00 0.00 70.33 68.11 3i9b n THR 81 CO 0.00 0.00 0.00 0.40 -0.57 0.00 0.00 175.07 174.90 3i9b h ILE 82 N 0.03 1.36 -0.55 2.28 1.08 -1.22 -2.97 117.51 117.53 3i9b h ILE 82 Ca -0.41 -1.74 0.08 0.00 -0.39 0.00 0.00 64.86 62.41 3i9b h ILE 82 Cb 2.03 1.92 -0.10 0.00 -3.07 0.00 0.00 36.82 37.60 3i9b h ILE 82 CO 0.06 0.50 -0.45 -0.08 -0.69 0.00 0.00 178.15 177.49 3i9b h GLU 83 N 0.03 -0.24 -0.00 2.37 4.81 -1.65 1.31 114.58 121.19 3i9b h GLU 83 Ca -0.00 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 3i9b h GLU 83 Cb 0.90 0.06 0.00 0.00 0.63 0.00 0.00 28.75 30.34 3i9b h GLU 83 CO 0.07 -0.16 -0.02 1.96 -0.73 0.00 0.00 179.01 180.12 3i9b h GLN 84 N -0.25 0.02 0.00 1.92 4.20 -1.73 -3.26 115.11 116.00 3i9b h GLN 84 Ca 0.16 -0.02 0.00 0.00 0.06 0.00 0.00 58.65 58.85 3i9b h GLN 84 Cb 0.57 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.35 3i9b h GLN 84 CO -0.67 0.76 0.00 1.28 -0.67 0.00 0.00 178.83 179.54 3i9b n LEU 85 N -4.71 0.09 -0.29 1.46 4.77 -1.12 -0.62 117.00 116.58 3i9b n LEU 85 Ca -0.09 0.52 -0.06 0.00 -0.03 0.00 0.00 56.01 56.35 3i9b n LEU 85 Cb 0.38 -0.51 0.06 0.00 -2.33 0.00 0.00 43.42 41.02 3i9b n LEU 85 CO 0.34 -0.30 1.07 -0.03 -1.33 0.00 0.00 177.39 177.14 3i9b h MET 86 N 0.00 1.14 0.00 3.23 4.05 0.17 -3.39 114.93 120.13 3i9b h MET 86 Ca 0.00 -0.19 -0.03 0.00 -0.28 0.00 0.00 59.70 59.20 3i9b h MET 86 Cb 0.25 -0.20 -0.05 0.00 -0.80 0.00 0.00 31.60 30.81 3i9b h MET 86 CO 0.00 0.91 -0.27 0.25 0.23 0.00 0.00 176.91 178.03 3i9b n THR 87 N -4.34 0.00 -2.84 -0.77 -2.24 -1.15 -4.99 114.28 97.95 3i9b n THR 87 Ca 0.07 -0.08 -0.43 0.00 -2.27 0.00 0.00 64.05 61.34 3i9b n THR 87 Cb 0.16 0.29 0.01 0.00 -2.10 0.00 0.00 70.33 68.69 3i9b n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3i9b n LEU 88 N 0.04 6.60 -4.89 3.22 7.94 0.21 -5.01 117.00 125.11 3i9b n LEU 88 Ca -0.03 -5.14 -0.34 0.00 -1.11 0.00 0.00 56.01 49.39 3i9b n LEU 88 Cb 0.64 -1.30 -0.05 0.00 0.53 0.00 0.00 43.42 43.24 3i9b n LEU 88 CO -0.02 1.69 -0.08 -1.81 -1.11 0.00 0.00 177.39 176.06 3i9b s ASP 89 N -1.31 6.46 -0.26 1.96 1.01 -1.26 -4.86 116.67 118.41 3i9b s ASP 89 Ca 0.34 0.50 0.22 0.00 0.71 0.00 0.00 52.55 54.32 3i9b s ASP 89 Cb 0.07 -2.06 0.50 0.00 1.01 0.00 0.00 42.92 42.44 3i9b s ASP 89 CO 0.07 0.24 1.14 0.18 0.21 0.00 0.00 175.17 177.01 3i9b n LEU 90 N 0.99 1.35 -4.92 1.23 4.32 -1.26 -5.13 117.00 113.57 3i9b n LEU 90 Ca -0.10 -3.00 -0.29 0.00 -0.02 0.00 0.00 56.01 52.60 3i9b n LEU 90 Cb 0.53 0.44 0.15 0.00 -1.62 0.00 0.00 43.42 42.91 3i9b n LEU 90 CO 0.43 1.06 0.83 -2.16 -1.22 0.00 0.00 177.39 176.32 3i9b s PRO 91 N -3.42 1.15 -0.01 3.23 0.04 -1.26 -5.01 135.00 129.72 3i9b s PRO 91 Ca 0.26 -0.28 0.04 0.00 0.04 0.00 0.00 61.00 61.06 3i9b s PRO 91 Cb 0.33 -1.91 -0.06 0.00 0.04 0.00 0.00 34.50 32.90 3i9b s PRO 91 CO -0.05 -2.08 0.09 -2.37 0.04 0.00 0.00 177.00 172.63 3i9b n THR 92 N -3.56 0.00 0.00 1.26 5.66 -1.26 -4.88 114.28 111.51 3i9b n THR 92 Ca 0.13 -0.09 0.00 0.00 -3.05 0.00 0.00 64.05 61.04 3i9b n THR 92 Cb 0.60 0.40 0.00 0.00 -1.55 0.00 0.00 70.33 69.78 3i9b n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3i9b n GLY 93 N 2.28 0.00 3.54 1.09 0.00 -1.26 -5.11 105.19 105.74 3i9b n GLY 93 Ca -0.01 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.59 3i9b n GLY 93 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 173.32 172.70 3i9b n VAL 94 N 0.00 0.13 -1.90 1.61 0.31 -1.26 -4.90 118.33 112.32 3i9b n VAL 94 Ca 0.00 -0.52 -0.42 0.00 -0.01 0.00 0.00 64.34 63.39 3i9b n VAL 94 Cb 0.00 -2.35 -0.03 0.00 -0.91 0.00 0.00 33.84 30.55 3i9b n VAL 94 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 3i9b s GLU 95 N 7.24 4.19 0.22 5.55 2.56 -1.24 -4.92 118.70 132.30 3i9b s GLU 95 Ca 1.04 2.36 0.08 0.00 0.00 0.00 0.00 54.97 58.45 3i9b s GLU 95 Cb -0.44 -3.64 -0.04 0.00 2.00 0.00 0.00 34.13 32.02 3i9b s GLU 95 CO 0.35 -0.76 0.03 0.96 -0.56 0.00 0.00 175.26 175.28 3i9b s ILE 96 N 2.78 3.75 -0.07 -3.70 -0.00 -1.26 -1.81 121.20 120.89 3i9b s ILE 96 Ca 0.75 -1.58 -0.03 0.00 -0.00 0.00 0.00 60.65 59.80 3i9b s ILE 96 Cb -0.40 -2.95 0.04 0.00 -0.00 0.00 0.00 42.46 39.15 3i9b s ILE 96 CO 0.33 -0.23 0.13 -1.61 -0.00 0.00 0.00 174.94 173.56 3i9b s GLU 97 N -3.32 0.04 -0.08 0.37 0.41 -0.36 -5.00 118.70 110.77 3i9b s GLU 97 Ca 0.30 0.42 -0.01 0.00 -0.41 0.00 0.00 54.97 55.27 3i9b s GLU 97 Cb -0.08 -0.24 0.03 0.00 -1.78 0.00 0.00 34.13 32.05 3i9b s GLU 97 CO 0.20 -0.23 -0.03 0.42 -0.49 0.00 0.00 175.26 175.13 3i9b s ILE 98 N 1.63 0.62 0.06 -1.63 1.09 -1.26 -0.04 121.20 121.67 3i9b s ILE 98 Ca -0.04 -0.05 -0.09 0.00 -1.10 0.00 0.00 60.65 59.37 3i9b s ILE 98 Cb -0.12 -0.71 0.00 0.00 -1.06 0.00 0.00 42.46 40.58 3i9b s ILE 98 CO -0.05 0.29 0.19 -0.75 -0.10 0.00 0.00 174.94 174.51 3i9b s LYS 99 N 1.71 0.73 -0.25 2.79 2.36 0.12 -4.97 119.74 122.23 3i9b s LYS 99 Ca 0.02 -0.75 0.02 0.00 -2.55 0.00 0.00 55.97 52.71 3i9b s LYS 99 Cb -0.13 0.30 0.06 0.00 -1.05 0.00 0.00 37.83 37.02 3i9b s LYS 99 CO -0.05 -0.22 -0.07 0.95 1.55 0.00 0.00 175.35 177.51 3i9b s THR 100 N -2.99 1.78 0.00 3.43 -4.23 -1.26 0.79 115.64 113.16 3i9b s THR 100 Ca -0.02 -1.41 0.00 0.00 -1.18 0.00 0.00 61.69 59.08 3i9b s THR 100 Cb 0.01 -2.00 0.00 0.00 1.34 0.00 0.00 72.50 71.85 3i9b s THR 100 CO -0.06 -0.10 0.26 0.55 -0.54 0.00 0.00 174.62 174.73